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<title>Kraftfeld (Computerphysik)</title>

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<h1 id="firstHeading" class="firstHeading mw-first-heading">Kraftfeld (Computerphysik)</h1>

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<div id="mw-content-text" class="mw-body-content mw-content-ltr" lang="de" dir="ltr"><div class="mw-content-ltr mw-parser-output" lang="de" dir="ltr">Ein Kraftfeld (englisch: force field) ist in der <a href="Computerphysik" title="Computerphysik">Computerphysik</a> und verwandten Disziplinen, wie der <a href="Theoretische_Chemie" title="Theoretische Chemie">Theoretischen Chemie</a>, eine Parametrisierung der <a href="Potentielle_Energie" title="Potentielle Energie">potentiellen Energie</a> und kommt insbesondere bei der Beschreibung von <a href="Molek%C3%BCl" title="Molekül">Molekülen</a> zum Einsatz. Wenn auf ein bestimmtes Kraftfeld verwiesen wird, so ist damit sowohl die funktionelle Form des Kraftfeldes, als auch ein spezielles (definiertes) Parameterset gemeint.

Häufig enthalten Kraftfelder Terme für Beiträge zur potentiellen Energie, die durch chemische Bindungen vermittelt werden sowie Terme für Wechselwirkungen, die nicht durch chemische Bindungen vermittelt werden:

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<mtext>bonded</mtext>

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<mtext>nonbonded</mtext>

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<annotation encoding="application/x-tex">{\displaystyle E=E_{\text{bonded}}+E_{\text{nonbonded}}}</annotation>

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</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/70b95ac7caa0cbb99a6cdd5cb0d54a5023d964e7.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -0.671ex; width:24.675ex; height:2.509ex;" alt="{\displaystyle E=E_{\text{bonded}}+E_{\text{nonbonded}}}" loading="lazy">.</dd></dl>

Der Beitrag <math xmlns="http://www.w3.org/1998/Math/MathML" alttext="{\displaystyle E_{\text{nonbonded}}}">

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<mtext>nonbonded</mtext>

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<annotation encoding="application/x-tex">{\displaystyle E_{\text{nonbonded}}}</annotation>

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</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/11ed72abf834f5781de03e008c854c74f7b272c8.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -0.671ex; width:9.805ex; height:2.509ex;" alt="{\displaystyle E_{\text{nonbonded}}}" loading="lazy"> enthält häufig ein <a href="Lennard-Jones-Potential" title="Lennard-Jones-Potential">Lennard-Jones-Potential</a>-Term und einen <a href="Coulombsches_Gesetz" title="Coulombsches Gesetz">Coulomb-Potential-Term</a>.

Der Beitrag <math xmlns="http://www.w3.org/1998/Math/MathML" alttext="{\displaystyle E_{\text{bonded}}}">

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<mtext>bonded</mtext>

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<annotation encoding="application/x-tex">{\displaystyle E_{\text{bonded}}}</annotation>

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</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/4cad53e98eab78660ae1e3ef34096ff2f7b709d5.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -0.671ex; width:7.155ex; height:2.509ex;" alt="{\displaystyle E_{\text{bonded}}}" loading="lazy"> enthält häufig Terme, welche die Torsion von Bindungen, Bindungswinkel und Bindungslängen beschreiben.

Der Term, der die Bindungslänge zwischen Atomtypen der Sorte A und B beschreibt, kann z. B. die Form <math xmlns="http://www.w3.org/1998/Math/MathML" alttext="{\displaystyle E_{AB}=k_{AB}(r_{AB}^{0}-r)^{2}}">

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<annotation encoding="application/x-tex">{\displaystyle E_{AB}=k_{AB}(r_{AB}^{0}-r)^{2}}</annotation>

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</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/455fe364e60eecf0b1dca65ca32f2c713ccc1e88.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -1.005ex; width:21.963ex; height:3.343ex;" alt="{\displaystyle E_{AB}=k_{AB}(r_{AB}^{0}-r)^{2}}" loading="lazy"> annehmen, wobei die Federkonstante <math xmlns="http://www.w3.org/1998/Math/MathML" alttext="{\displaystyle k_{AB}}">

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<annotation encoding="application/x-tex">{\displaystyle k_{AB}}</annotation>

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</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/59ba2abc71a9745a14e372872715b85d1b07cf80.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -0.671ex; width:3.923ex; height:2.509ex;" alt="{\displaystyle k_{AB}}" loading="lazy"> sowie der Gleichgewichtsabstand <math xmlns="http://www.w3.org/1998/Math/MathML" alttext="{\displaystyle r_{AB}^{0}}">

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<annotation encoding="application/x-tex">{\displaystyle r_{AB}^{0}}</annotation>

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</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/0d9357c2d2bc54e728397b5584bebf7cbbd82470.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -1.005ex; width:3.761ex; height:3.176ex;" alt="{\displaystyle r_{AB}^{0}}" loading="lazy"> Parameter sind. Da beispielsweise Kohlenstoffatome, je nachdem, ob eine Doppel- oder Einfachbindung vorliegt, andere Gleichgewichtsabstände und Federkonstanten haben, verwendet man zur Charakterisierung der anzuwendenden Parameter nicht lediglich Elementsymbole, sondern Atomtypen.

Bei der (alleinigen) Wahl der obigen funktionellen Form zur Beschreibung der Bindungslänge wäre das Brechen von Bindungen nicht möglich. Es gibt jedoch reaktive Kraftfelder (wie beispielsweise <a href="ReaxFF" title="ReaxFF">ReaxFF</a>), die das Brechen von Bindungen beschreiben können.

Die Wahl der Parameter eines Kraftfeldes erfolgt so, dass es in Computersimulationen bestimmte Aspekte möglichst exakt wiedergeben kann.

Kraftfelder bieten den Vorteil, dass sich relativ große Systeme modellieren lassen. Ferner kann die Aufspaltung der Energie in ihre Einzelbeiträge zum Verständnis (z. B. der <a href="Molek%C3%BClstruktur" class="mw-redirect" title="Molekülstruktur">Molekülstruktur</a>) beitragen.<a href="#cite_note-1">[1]</a> Die Genauigkeit der Beschreibung hängt allerdings entscheidend davon ab, wie gut das gewählte Parameterset zu dem zu untersuchenden System passt.<a href="#cite_note-2">[2]</a>

<div class="mw-heading mw-heading2"><h2 id="Potentiale">Potentiale</h2></div>

Kraftfelder der ersten Generation (bzw. "class-I"-Kraftfelder) teilen sich auf in Bindungspotentiale und Nichtbindungspotentiale:<a href="#cite_note-:0-3">[3]</a><a href="#cite_note-MD-4">[4]</a>

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<mtext>total</mtext>

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<mtext>bonded</mtext>

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<mtext>nonbonded</mtext>

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<annotation encoding="application/x-tex">{\displaystyle \ E_{\text{total}}=E_{\text{bonded}}+E_{\text{nonbonded}}}</annotation>

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</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/cffe2182c6071cf9499788d3ff9b131f53f5d2ca.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -0.671ex; width:28.808ex; height:2.509ex;" alt="{\displaystyle \ E_{\text{total}}=E_{\text{bonded}}+E_{\text{nonbonded}}}" loading="lazy"></dd></dl>

<div class="mw-heading mw-heading3"><h3 id="Bindungspotentiale">Bindungspotentiale</h3></div>

Bindungspotentiale teilen sich üblicherweise auf in Dehnungs-, Biege- und Torsionspotentiale<a href="#cite_note-:0-3">[3]</a><a href="#cite_note-MD-4">[4]</a>

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<mtext>bonded</mtext>

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<mtext>angle</mtext>

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<mtext>dihedral</mtext>

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<annotation encoding="application/x-tex">{\displaystyle \ E_{\text{bonded}}=E_{\text{bond}}+E_{\text{angle}}+E_{\text{dihedral}}}</annotation>

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</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/213a70f7c72a92da9ccb7fb69b1933f67de1b7cf.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -1.005ex; width:35.52ex; height:2.843ex;" alt="{\displaystyle \ E_{\text{bonded}}=E_{\text{bond}}+E_{\text{angle}}+E_{\text{dihedral}}}" loading="lazy"></dd></dl>

<div class="mw-heading mw-heading4"><h4 id="Dehnung_von_kovalenten_Bindungen">Dehnung von kovalenten Bindungen</h4></div>

Die Bindungsenergie zweier Atome i und j berechnet sich zu:<a href="#cite_note-MD-4">[4]</a>

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<annotation encoding="application/x-tex">{\displaystyle E_{\text{bond}}^{ij}=k_{ij}\,(|r_{ij}|-r_{eq})^{2}}</annotation>

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</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/184a97ef014c0878a1047085ff5968b5473aaaa4.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -1.005ex; width:24.012ex; height:3.509ex;" alt="{\displaystyle E_{\text{bond}}^{ij}=k_{ij}\,(|r_{ij}|-r_{eq})^{2}}" loading="lazy"></dd></dl>

mit

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<annotation encoding="application/x-tex">{\displaystyle E_{\text{bond}}^{ij}}</annotation>

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</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/f296c70fa32f678c22c2ebf160bc262b16b3bc35.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -1.005ex; width:5.511ex; height:3.509ex;" alt="{\displaystyle E_{\text{bond}}^{ij}}" loading="lazy">...der Bindungsenergie zwischen i und j</li>

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<annotation encoding="application/x-tex">{\displaystyle k_{ij}}</annotation>

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</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/9db60ff245b7d793444196f9f8f1c3f990180c7b.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -1.005ex; width:2.688ex; height:2.843ex;" alt="{\displaystyle k_{ij}}" loading="lazy">...der Bindungssteifigkeit</li>

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<annotation encoding="application/x-tex">{\displaystyle r_{ij}}</annotation>

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</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/857845aef8b93395ad10279211c6c49180bb8791.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -1.005ex; width:2.526ex; height:2.343ex;" alt="{\displaystyle r_{ij}}" loading="lazy">...den momentanen Abstand zwischen den Atomen i und j</li>

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<annotation encoding="application/x-tex">{\displaystyle r_{eq}}</annotation>

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</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/bf6a6a010bcfc6c0d62a023ffe7151f3a2d5ccfc.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -1.005ex; width:2.803ex; height:2.343ex;" alt="{\displaystyle r_{eq}}" loading="lazy">...den Gleichgewichtsabstand.</li></ul>

<div class="mw-heading mw-heading4"><h4 id="Biegung_zweier_kovalenten_Bindungen">Biegung zweier kovalenten Bindungen</h4></div>

Die Biegeenergie dreier Atome i, j und k berechnet sich zu:<a href="#cite_note-MD-4">[4]</a>

<mtext>angle</mtext>

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<annotation encoding="application/x-tex">{\displaystyle E_{\text{angle}}^{ijk}=k_{ijk}\,(\theta _{ijk}-\theta _{eq})^{2}}</annotation>

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</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/660877bede82d6e8d46d190ea9a48756a626770d.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -1.338ex; width:24.696ex; height:3.843ex;" alt="{\displaystyle E_{\text{angle}}^{ijk}=k_{ijk}\,(\theta _{ijk}-\theta _{eq})^{2}}" loading="lazy"></dd></dl>

mit

<mtext>angle</mtext>

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<annotation encoding="application/x-tex">{\displaystyle E_{\text{angle}}^{ijk}}</annotation>

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</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/92e313d3479fe4182f430a70e53984b73dc08137.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -1.338ex; width:5.693ex; height:3.843ex;" alt="{\displaystyle E_{\text{angle}}^{ijk}}" loading="lazy">...der Biegeenergie zwischen i, j und k</li>

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<annotation encoding="application/x-tex">{\displaystyle k_{ijk}}</annotation>

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</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/13c9690887d9d396d4f24696576b5acd84a11e38.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -1.005ex; width:3.545ex; height:2.843ex;" alt="{\displaystyle k_{ijk}}" loading="lazy">...der Biegungssteifigkeit</li>

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<annotation encoding="application/x-tex">{\displaystyle \theta _{ijk}}</annotation>

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</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/a7b3d811ba4cb26a6f2bc42d0ace80361da48422.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -1.005ex; width:3.424ex; height:2.843ex;" alt="{\displaystyle \theta _{ijk}}" loading="lazy">...den momentanen Winkel zwischen den Atomen i, j und k</li>

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<annotation encoding="application/x-tex">{\displaystyle \theta _{eq}}</annotation>

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</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/fd8359815addf5032dc3326235db4e3cf7ac01a9.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -1.005ex; width:2.845ex; height:2.843ex;" alt="{\displaystyle \theta _{eq}}" loading="lazy">...dem Gleichgewichtswinkel.</li></ul>

<div class="mw-heading mw-heading4"><h4 id="Tordierung_dreier_kovalenten_Bindungen">Tordierung dreier kovalenten Bindungen</h4></div>

Die Torsionsergie vierer Atome i, j, k und l berechnet sich zu:<a href="#cite_note-MD-4">[4]</a>

<mtext>dihedral</mtext>

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<annotation encoding="application/x-tex">{\displaystyle E_{\text{dihedral}}^{ijkl}=k_{ijkl}\left[1+\cos(n\,\phi )\,\cos(\psi )+\sin(n\,\phi )\,\sin(\psi )\right]}</annotation>

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</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/5a6d71c11a2a0af6a78f4af44dca2397a7a8680f.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -1.005ex; width:53.538ex; height:3.509ex;" alt="{\displaystyle E_{\text{dihedral}}^{ijkl}=k_{ijkl}\left[1+\cos(n\,\phi )\,\cos(\psi )+\sin(n\,\phi )\,\sin(\psi )\right]}" loading="lazy"></dd></dl>

mit

<mtext>dihedral</mtext>

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<annotation encoding="application/x-tex">{\displaystyle E_{\text{dihedral}}^{ijkl}}</annotation>

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</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/7d040b867e0eddeccba2581ccd274db77aff5aeb.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -1.005ex; width:7.801ex; height:3.509ex;" alt="{\displaystyle E_{\text{dihedral}}^{ijkl}}" loading="lazy">...der Torsionsenergie zwischen i, j, k und l</li>

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<annotation encoding="application/x-tex">{\displaystyle k_{ijkl}}</annotation>

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</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/fc90757f0fa413b3539692deb793b0c32f21153d.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -1.005ex; width:4.035ex; height:2.843ex;" alt="{\displaystyle k_{ijkl}}" loading="lazy">...der Torsionssteifigkeit</li>

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<annotation encoding="application/x-tex">{\displaystyle n}</annotation>

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</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/a601995d55609f2d9f5e233e36fbe9ea26011b3b.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -0.338ex; width:1.395ex; height:1.676ex;" alt="{\displaystyle n}" loading="lazy">...der Periodizität (üblicherweise n∈{1,2,3} )</li>

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<annotation encoding="application/x-tex">{\displaystyle \phi }</annotation>

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</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/72b1f30316670aee6270a28334bdf4f5072cdde4.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -0.671ex; width:1.385ex; height:2.509ex;" alt="{\displaystyle \phi }" loading="lazy">...den momentanen Winkel zwischen den Verbindungen i mit j und k mit l, bei der Projektion in eine Ebene orthongoal zur jk-Verbindung.</li>

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<annotation encoding="application/x-tex">{\displaystyle \psi }</annotation>

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</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/45e5789e5d9c8f7c79744f43ecaaf8ba42a8553a.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -0.671ex; width:1.513ex; height:2.509ex;" alt="{\displaystyle \psi }" loading="lazy">...dem Gleichgewichtswinkel.</li></ul>

<div class="mw-heading mw-heading3"><h3 id="Nichtbindungspotentiale">Nichtbindungspotentiale</h3></div>

Bindungspotentiale teilen sich üblicherweise auf in elektrostatische und van der Waals-Potentiale<a href="#cite_note-:0-3">[3]</a><a href="#cite_note-MD-4">[4]</a>

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<mtext>nonbonded</mtext>

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<mtext>electrostatic</mtext>

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<mtext>van der Waals</mtext>

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<annotation encoding="application/x-tex">{\displaystyle \ E_{\text{nonbonded}}=E_{\text{electrostatic}}+E_{\text{van der Waals}}}</annotation>

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</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/226e9f1414e56624362829f78daa64a7ccbf6247.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -0.671ex; width:39.402ex; height:2.509ex;" alt="{\displaystyle \ E_{\text{nonbonded}}=E_{\text{electrostatic}}+E_{\text{van der Waals}}}" loading="lazy"></dd></dl>

<div class="mw-heading mw-heading4"><h4 id="Van_der_Waals">Van der Waals</h4></div>

Das van der Waals-Potentiale und <a href="Wasserstoffbr%C3%BCckenbindung" title="Wasserstoffbrückenbindung">Wasserstoffbrückenbindungen</a> werden of mit einem <a href="Lennard-Jones-Potential" title="Lennard-Jones-Potential">Lennard-Jones-Potential</a> approximiert:<a href="#cite_note-MD-4">[4]</a>

<mtext>van der Waals</mtext>

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<annotation encoding="application/x-tex">{\displaystyle E_{\text{van der Waals}}^{ij}={\frac {a_{i,j}}{\|r_{ij}\|^{12}}}-{\frac {b_{i,j}}{\|r_{ij}\|^{6}}}}</annotation>

</semantics>

</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/62a9a71c2b36c160915ec0b5b5d5de214fe8bcb0.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -2.671ex; width:32.683ex; height:6.509ex;" alt="{\displaystyle E_{\text{van der Waals}}^{ij}={\frac {a_{i,j}}{\|r_{ij}\|^{12}}}-{\frac {b_{i,j}}{\|r_{ij}\|^{6}}}}" loading="lazy"></dd></dl>

mit

<mtext>van der Waals</mtext>

</mrow>

</mrow>

</msubsup>

</mstyle>

</mrow>

<annotation encoding="application/x-tex">{\displaystyle E_{\text{van der Waals}}^{ij}}</annotation>

</semantics>

</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/b7f8fd2ab81f8de4af3b67d2bd1b1ebb43f1699d.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -1.005ex; width:12.44ex; height:3.509ex;" alt="{\displaystyle E_{\text{van der Waals}}^{ij}}" loading="lazy">...van der Waals-Potential (approximiert durch ein <a href="Lennard-Jones-Potential" title="Lennard-Jones-Potential">Lennard-Jones-Potential</a>)</li>

<msub>

</mrow>

</msub>

</mstyle>

</mrow>

<annotation encoding="application/x-tex">{\displaystyle a_{i,j}}</annotation>

</semantics>

</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/4bb5a346f58c6568306a02596dd318d1b7e6b2c2.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -1.005ex; width:3.164ex; height:2.343ex;" alt="{\displaystyle a_{i,j}}" loading="lazy">, <math xmlns="http://www.w3.org/1998/Math/MathML" alttext="{\displaystyle b_{i,j}}">

<msub>

</mrow>

</msub>

</mstyle>

</mrow>

<annotation encoding="application/x-tex">{\displaystyle b_{i,j}}</annotation>

</semantics>

</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/c01bc815e19e0446968a07c762eb225c3738a65b.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -1.005ex; width:2.932ex; height:2.843ex;" alt="{\displaystyle b_{i,j}}" loading="lazy">...Lennhard-Jones Parameter</li>

<msub>

</mrow>

</msub>

</mstyle>

</mrow>

<annotation encoding="application/x-tex">{\displaystyle r_{ij}}</annotation>

</semantics>

</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/857845aef8b93395ad10279211c6c49180bb8791.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -1.005ex; width:2.526ex; height:2.343ex;" alt="{\displaystyle r_{ij}}" loading="lazy">...den momentanen Abstand zwischen i und j.</li></ul>

<div class="mw-heading mw-heading4"><h4 id="Elektrostatik">Elektrostatik</h4></div>

Das Coulomb potential berücksichtigt die elektrostatischen Interaktionen und berechnet sich zu:<a href="#cite_note-MD-4">[4]</a>

<mtext>electrostatic</mtext>

</mrow>

</mrow>

</msubsup>

<mfrac>

<mrow>

<msub>

</mrow>

</msub>

</mrow>

</mfrac>

</mrow>

<msub>

</mrow>

</msub>

<msub>

</mrow>

</msub>

<msub>

</mrow>

</msub>

</mstyle>

</mrow>

<annotation encoding="application/x-tex">{\displaystyle E_{\text{electrostatic}}^{ij}={\frac {1}{\|r_{ij}\|}}\,k_{C}\,Q_{i}\,Q_{j}}</annotation>

</semantics>

</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/14e7e3eeb4ef075c9b4b7b312910765b55f26605.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -2.671ex; width:28.663ex; height:6.009ex;" alt="{\displaystyle E_{\text{electrostatic}}^{ij}={\frac {1}{\|r_{ij}\|}}\,k_{C}\,Q_{i}\,Q_{j}}" loading="lazy"></dd></dl>

mit

<mtext>electrostatic</mtext>

</mrow>

</mrow>

</msubsup>

</mstyle>

</mrow>

<annotation encoding="application/x-tex">{\displaystyle E_{\text{electrostatic}}^{ij}}</annotation>

</semantics>

</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/0672d77ff82df341b0e06429ae029f9afd826121.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -1.005ex; width:10.638ex; height:3.509ex;" alt="{\displaystyle E_{\text{electrostatic}}^{ij}}" loading="lazy">...Coulomb-Potential</li>

<msub>

</mrow>

</msub>

</mstyle>

</mrow>

<annotation encoding="application/x-tex">{\displaystyle k_{C}}</annotation>

</semantics>

</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/061fb6d6229ef1a8eb8f6b7cddeb26eb8f4b6cca.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -0.671ex; width:2.692ex; height:2.509ex;" alt="{\displaystyle k_{C}}" loading="lazy">...<a href="Coulomb-Konstante" class="mw-redirect" title="Coulomb-Konstante">Coulomb-Konstante</a> (aus Performenzgründen normalerweise in modifizierten Ladungen implementiert)</li>

<msub>

</mrow>

</msub>

</mstyle>

</mrow>

<annotation encoding="application/x-tex">{\displaystyle Q_{i}}</annotation>

</semantics>

</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/b9f7193081d440425e522698e80817b5d558df03.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -0.671ex; width:2.638ex; height:2.509ex;" alt="{\displaystyle Q_{i}}" loading="lazy">, <math xmlns="http://www.w3.org/1998/Math/MathML" alttext="{\displaystyle Q_{j}}">

<msub>

</mrow>

</msub>

</mstyle>

</mrow>

<annotation encoding="application/x-tex">{\displaystyle Q_{j}}</annotation>

</semantics>

</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/5db0ad37e47589c5a9f270ca9c06affdacd6c66f.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -1.005ex; width:2.748ex; height:2.843ex;" alt="{\displaystyle Q_{j}}" loading="lazy">...Ladungen der Atome i bzw. j</li>

<msub>

</mrow>

</msub>

</mstyle>

</mrow>

<annotation encoding="application/x-tex">{\displaystyle r_{ij}}</annotation>

</semantics>

</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/857845aef8b93395ad10279211c6c49180bb8791.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -1.005ex; width:2.526ex; height:2.343ex;" alt="{\displaystyle r_{ij}}" loading="lazy">...den momentanen Abstand zwischen i und j.</li></ul>

<div class="mw-heading mw-heading2"><h2 id="Einteilung">Einteilung</h2></div>

<div class="mw-heading mw-heading3"><h3 id="Erste_und_zweite_Generation">Erste und zweite Generation</h3></div>

Kraftfelder können in unterschiedliche Generationen (bzw. Klassen (engl. class) ) eingeteilt werden.<a href="#cite_note-:0-3">[3]</a> Kraftfelder der ersten Generation (bzw. "class-I"-Kraftfelder) berechnen sich nach:<a href="#cite_note-:0-3">[3]</a><a href="#cite_note-MD-4">[4]</a>

<msub>

<mtext>total</mtext>

</mrow>

</msub>

<msub>

<mtext>bonded</mtext>

</mrow>

</msub>

<msub>

<mtext>nonbonded</mtext>

</mrow>

</msub>

</mstyle>

</mrow>

<annotation encoding="application/x-tex">{\displaystyle \ E_{\text{total}}=E_{\text{bonded}}+E_{\text{nonbonded}}}</annotation>

</semantics>

</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/cffe2182c6071cf9499788d3ff9b131f53f5d2ca.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -0.671ex; width:28.808ex; height:2.509ex;" alt="{\displaystyle \ E_{\text{total}}=E_{\text{bonded}}+E_{\text{nonbonded}}}" loading="lazy">

<msub>

<mtext>bonded</mtext>

</mrow>

</msub>

<msub>

</mrow>

</msub>

<msub>

<mtext>angle</mtext>

</mrow>

</msub>

<msub>

<mtext>dihedral</mtext>

</mrow>

</msub>

</mstyle>

</mrow>

<annotation encoding="application/x-tex">{\displaystyle \ E_{\text{bonded}}=E_{\text{bond}}+E_{\text{angle}}+E_{\text{dihedral}}}</annotation>

</semantics>

</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/213a70f7c72a92da9ccb7fb69b1933f67de1b7cf.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -1.005ex; width:35.52ex; height:2.843ex;" alt="{\displaystyle \ E_{\text{bonded}}=E_{\text{bond}}+E_{\text{angle}}+E_{\text{dihedral}}}" loading="lazy"></dd>

<msub>

<mtext>nonbonded</mtext>

</mrow>

</msub>

<msub>

<mtext>electrostatic</mtext>

</mrow>

</msub>

<msub>

<mtext>van der Waals</mtext>

</mrow>

</msub>

</mstyle>

</mrow>

<annotation encoding="application/x-tex">{\displaystyle \ E_{\text{nonbonded}}=E_{\text{electrostatic}}+E_{\text{van der Waals}}}</annotation>

</semantics>

</math><img src="./_assets_/eb734a37dd21ce173a46342d1cc64c92/226e9f1414e56624362829f78daa64a7ccbf6247.svg" class="mwe-math-fallback-image-inline mw-invert skin-invert" aria-hidden="true" style="vertical-align: -0.671ex; width:39.402ex; height:2.509ex;" alt="{\displaystyle \ E_{\text{nonbonded}}=E_{\text{electrostatic}}+E_{\text{van der Waals}}}" loading="lazy"></dd></dl></dd></dl>

Kraftfelder der zweiten Generation (bzw. "class-II"-Kraftfelder) verwenden zur Berechnung der Potentiale weiterhin noch Korrelationsterme, die unter anderem gleichzeitige Bindungsdehnung/-stauchung und eine Veränderung des Bindungswinkel berücksichtigen.<a href="#cite_note-:0-3">[3]</a>

Erste Generation (bzw. "class-I"-Kraftfelder):<a href="#cite_note-:0-3">[3]</a>

<ul><li><a href="AMBER" title="AMBER">AMBER</a></li>

<li><a href="CHARMM" title="CHARMM">CHARMM</a></li>

Zweite Generation (bzw. "class-II"-Kraftfelder):<a href="#cite_note-:0-3">[3]</a>

<li>COMPASS</li>

<li>UFF (universal force field)</li>

<li>CFF (consistent force field)</li>

<li>MMFF (Merck molecular force field)</li>

<div class="mw-heading mw-heading3"><h3 id="Andere_Einteilung">Andere Einteilung</h3></div>

<div class="mw-heading mw-heading4"><h4 id="Klassische_Kraftfelder">Klassische Kraftfelder</h4></div>

<ul><li><a href="AMBER" title="AMBER">AMBER</a> (Assisted Model Building and Energy Refinement) – Geläufig für Protein- und DNA-Berechnungen. Teilweise auch für polarisierte Kraftfelder geeignet.<a href="#cite_note-6">[6]</a></li>

<li><a href="CHARMM" title="CHARMM">CHARMM</a> (Chemistry at Harvard Molecular Mechanics) – Breite Anwendung. Teilweise auch für polarisierte Kraftfelder geeignet.<a href="#cite_note-CPFF0-7">[7]</a><a href="#cite_note-CPFF1-8">[8]</a></li>

<li>OPLS (Optimized Potential for Liquid Simulations) – Varianten z. B. OPLS-AA, OPLS-UA, OPLS-2001, OPLS-2005<a href="#cite_note-9">[9]</a></li>

<li>UFF (Universal Force Field) – Kraftfeldparameter für das gesamte Periodensystem.<a href="#cite_note-10">[10]</a></li>

<li>CFF (Consistent Force Field) – Geläufig für organische Verbindungen, auch für Polymere und Metalle.</li>

<li>COMPASS (Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies)<a href="#cite_note-11">[11]</a></li>

<li>MMFF (Merck Molecular Force Field) – Breite Anwendung.<a href="#cite_note-12">[12]</a></li>

<li>MM2, MM3, MM4 – Entwickelt von <a href="Norman_Allinger" class="mw-redirect" title="Norman Allinger">Norman Allinger</a>, breite Anwendung.<a href="#cite_note-13">[13]</a><a href="#cite_note-14">[14]</a><a href="#cite_note-15">[15]</a></li></ul>

<div class="mw-heading mw-heading4"><h4 id="Polarisierbare_Kraftfelder">Polarisierbare Kraftfelder</h4></div>

<ul><li>CFF/ind and ENZYMIX – Anwendung in biologischen Systemen.<a href="#cite_note-awml3-16">[16]</a></li>

<li>PIPF (Polarizable Intermolecular Potential for Fluids) – Für organische Flüssigkeiten und Biopolymere.<a href="#cite_note-pipf-17">[17]</a><a href="#cite_note-pipf2-18">[18]</a></li>

<li>PFF (Polarizable Force Field)</li>

<li>CPE (basis Chemical Potential Equalization)<a href="#cite_note-procacci-19">[19]</a></li></ul>

<div class="mw-heading mw-heading4"><h4 id="Reaktive_Kraftfelder">Reaktive Kraftfelder</h4></div>

<ul><li><a href="ReaxFF" title="ReaxFF">ReaxFF</a> (Reactive Force Field) – Schnell, geeignet für sehr große und lange Simulationen (>>1.000.000 Atome) chemischer Reaktionen.<a href="#cite_note-20">[20]</a></li>

<li>EVB (Empirical Valence Bond) – Breite Anwendung.<a href="#cite_note-21">[21]</a></li></ul>

<div class="mw-heading mw-heading4"><h4 id="Vergröberte_Kraftfelder">Vergröberte Kraftfelder</h4></div>

<ul><li>VAMM (Virtual Atom Molecular Mechanics) – Vergröbertes Kraftfeld für Konformationsanalysen.<a href="#cite_note-22">[22]</a></li></ul>

<div class="mw-heading mw-heading4"><h4 id="Wasser_Kraftfelder">Wasser Kraftfelder</h4></div>

<li>Flexible SPC (Flexible Simple Point Charge water model)</li></ul>

<div class="mw-heading mw-heading2"><h2 id="Einzelnachweise">Einzelnachweise</h2></div>

<li id="cite_note-1"><a href="#cite_ref-1">↑</a> Norman L. Allinger: <cite style="font-style:italic">Molecular Structure</cite>. 19. Juli 2010, <a href="Digital_Object_Identifier" title="Digital Object Identifier">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1002/9780470608852">10.1002/9780470608852</a> (<a rel="nofollow" class="external text" href="https://onlinelibrary.wiley.com/doi/book/10.1002/9780470608852">wiley.com</a> [abgerufen am 16. Dezember 2018]).<span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rfr_id=info:sid/de.wikipedia.org:Kraftfeld+%28Computerphysik%29&rft.au=Norman+L.+Allinger&rft.btitle=Molecular+Structure&rft.date=2010-07-19&rft.doi=10.1002%2F9780470608852&rft.genre=book" style="display:none">

</li>

<li id="cite_note-2"><a href="#cite_ref-2">↑</a> <a rel="nofollow" class="external text" href="https://www.wiley.com/en-us/Introduction+to+Computational+Chemistry,+3rd+Edition-p-9781118825990">Introduction to Computational Chemistry, 3rd Edition.</a> Abgerufen am 16. Dezember 2018 (amerikanisches Englisch).<span style="display: none;" class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2Fde.wikipedia.org%3AKraftfeld+%28Computerphysik%29&rft.title=Introduction+to+Computational+Chemistry%2C+3rd+Edition&rft.description=Introduction+to+Computational+Chemistry%2C+3rd+Edition&rft.identifier=https%3A%2F%2Fwww.wiley.com%2Fen-us%2FIntroduction%2Bto%2BComputational%2BChemistry%252C%2B3rd%2BEdition-p-9781118825990&rft.language=en-us">

</li>

<li id="cite_note-:0-3">↑ <a href="#cite_ref-:0_3-0">a</a> <a href="#cite_ref-:0_3-1">b</a> <a href="#cite_ref-:0_3-2">c</a> <a href="#cite_ref-:0_3-3">d</a> <a href="#cite_ref-:0_3-4">e</a> <a href="#cite_ref-:0_3-5">f</a> <a href="#cite_ref-:0_3-6">g</a> <a href="#cite_ref-:0_3-7">h</a> M.A. González: <cite style="font-style:italic">Force fields and molecular dynamics simulations</cite>. In: <cite style="font-style:italic">École thématique de la Société Française de la Neutronique</cite>. Band 12, 2011, <a href="Internationale_Standardnummer_f%C3%BCr_fortlaufende_Sammelwerke" title="Internationale Standardnummer für fortlaufende Sammelwerke">ISSN</a> <a rel="nofollow" class="external text" href="https://zdb-katalog.de/list.xhtml?t=iss%3D%222107-7223%22&key=cql">2107-7223</a>, S. 169–200, <a href="Digital_Object_Identifier" title="Digital Object Identifier">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1051/sfn%2F201112009">10.1051/sfn/201112009</a> (<a rel="nofollow" class="external text" href="http://www.neutron-sciences.org/10.1051/sfn/201112009">neutron-sciences.org</a> [abgerufen am 14. Juli 2018]).<span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rfr_id=info:sid/de.wikipedia.org:Kraftfeld+%28Computerphysik%29&rft.atitle=Force+fields+and+molecular+dynamics+simulations&rft.au=M.A.+Gonz%C3%A1lez&rft.date=2011&rft.doi=10.1051%2Fsfn%2F201112009&rft.genre=journal&rft.issn=2107-7223&rft.jtitle=%C3%89cole+th%C3%A9matique+de+la+Soci%C3%A9t%C3%A9+Fran%C3%A7aise+de+la+Neutronique&rft.pages=169-200&rft.volume=12" style="display:none">

</li>

<li id="cite_note-MD-4">↑ <a href="#cite_ref-MD_4-0">a</a> <a href="#cite_ref-MD_4-1">b</a> <a href="#cite_ref-MD_4-2">c</a> <a href="#cite_ref-MD_4-3">d</a> <a href="#cite_ref-MD_4-4">e</a> <a href="#cite_ref-MD_4-5">f</a> <a href="#cite_ref-MD_4-6">g</a> <a href="#cite_ref-MD_4-7">h</a> <a href="#cite_ref-MD_4-8">i</a> Johannes Kalliauer, Gerhard Kahl, Stefan Scheiner, Christian Hellmich: <cite style="font-style:italic">A new approach to the mechanics of DNA: Atoms-to-beam homogenization</cite>. In: <cite style="font-style:italic">Journal of the Mechanics and Physics of Solids</cite>. Band 143, 4. Juni 2020, S. 104040, <a href="Digital_Object_Identifier" title="Digital Object Identifier">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1016/j.jmps.2020.104040">10.1016/j.jmps.2020.104040</a>.<span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Abook&rfr_id=info:sid/de.wikipedia.org:Kraftfeld+%28Computerphysik%29&rft.atitle=A+new+approach+to+the+mechanics+of+DNA%3A+Atoms-to-beam+homogenization&rft.au=Johannes+Kalliauer%2C+Gerhard+Kahl%2C+Stefan+Scheiner%2C+...&rft.btitle=Journal+of+the+Mechanics+and+Physics+of+Solids&rft.date=2020-06-04&rft.doi=10.1016%2Fj.jmps.2020.104040&rft.genre=book&rft.pages=104040&rft.volume=143" style="display:none">

</li>

<li id="cite_note-5"><a href="#cite_ref-5">↑</a> <a href="Norman_L._Allinger" title="Norman L. Allinger">Norman Allinger</a>: <cite style="font-style:italic">Conformational analysis. 130. MM2. A hydrocarbon force field utilizing V1 and V2 torsional terms</cite>. In: <cite style="font-style:italic"><a href="Journal_of_the_American_Chemical_Society" title="Journal of the American Chemical Society">Journal of the American Chemical Society</a></cite>. 99. Jahrgang, Nr. 25, 1977, S. 8127–8134, <a href="Digital_Object_Identifier" title="Digital Object Identifier">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1021/ja00467a001">10.1021/ja00467a001</a>.<span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rfr_id=info:sid/de.wikipedia.org:Kraftfeld+%28Computerphysik%29&rft.atitle=Conformational+analysis.+130.+MM2.+A+hydrocarbon+force+field+utilizing+V1+and+V2+torsional+terms&rft.au=Norman%26%2332%3BAllinger&rft.date=1977&rft.doi=10.1021%2Fja00467a001&rft.genre=journal&rft.issue=25&rft.jtitle=Journal+of+the+American+Chemical+Society&rft.pages=8127-8134&rft.volume=99.+Jahrgang" style="display:none">

</li>

<li id="cite_note-6"><a href="#cite_ref-6">↑</a> Wendy D. Cornell, Piotr Cieplak, Christopher I. Bayly, Ian R. Gould, Kenneth M. Merz: <cite style="font-style:italic">A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules</cite>. In: <cite style="font-style:italic">Journal of the American Chemical Society</cite>. Band 117, Nr. 19, Mai 1995, <a href="Internationale_Standardnummer_f%C3%BCr_fortlaufende_Sammelwerke" title="Internationale Standardnummer für fortlaufende Sammelwerke">ISSN</a> <a rel="nofollow" class="external text" href="https://zdb-katalog.de/list.xhtml?t=iss%3D%220002-7863%22&key=cql">0002-7863</a>, S. 5179–5197, <a href="Digital_Object_Identifier" title="Digital Object Identifier">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1021/ja00124a002">10.1021/ja00124a002</a>.<span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rfr_id=info:sid/de.wikipedia.org:Kraftfeld+%28Computerphysik%29&rft.atitle=A+Second+Generation+Force+Field+for+the+Simulation+of+Proteins%2C+Nucleic+Acids%2C+and+Organic+Molecules&rft.au=Wendy+D.+Cornell%2C+Piotr+Cieplak%2C+Christopher+I.+Bayly%2C+...&rft.date=1995-05&rft.doi=10.1021%2Fja00124a002&rft.genre=journal&rft.issn=0002-7863&rft.issue=19&rft.jtitle=Journal+of+the+American+Chemical+Society&rft.pages=5179-5197&rft.volume=117" style="display:none">

</li>

<li id="cite_note-CPFF0-7"><a href="#cite_ref-CPFF0_7-0">↑</a> Patel, S., Brooks, C.L., III (2004) "CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations." J. Comput. Chem. 25 1-16.

</li>

<li id="cite_note-CPFF1-8"><a href="#cite_ref-CPFF1_8-0">↑</a> Patel, S., MacKerell, A.D., Jr., Brooks, C.L., III (2004) "CHARMM fluctuating charge force field for proteins: II Protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model." J. Comput. Chem. 25 1504-1514.

</li>

<li id="cite_note-9"><a href="#cite_ref-9">↑</a> William L. Jorgensen, Julian Tirado-Rives: <cite style="font-style:italic">The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin</cite>. In: <cite style="font-style:italic">Journal of the American Chemical Society</cite>. Band 110, Nr. 6, März 1988, S. 1657–1666, <a href="Digital_Object_Identifier" title="Digital Object Identifier">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1021/ja00214a001">10.1021/ja00214a001</a>.<span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rfr_id=info:sid/de.wikipedia.org:Kraftfeld+%28Computerphysik%29&rft.atitle=The+OPLS+%5Boptimized+potentials+for+liquid+simulations%5D+potential+functions+for+proteins%2C+energy+minimizations+for+crystals+of+cyclic+peptides+and+crambin&rft.au=William+L.+Jorgensen%2C+Julian+Tirado-Rives&rft.date=1988-03&rft.doi=10.1021%2Fja00214a001&rft.genre=journal&rft.issue=6&rft.jtitle=Journal+of+the+American+Chemical+Society&rft.pages=1657-1666&rft.volume=110" style="display:none">

</li>

<li id="cite_note-10"><a href="#cite_ref-10">↑</a> A. K. Rappe, C. J. Casewit, K. S. Colwell, W. A. Goddard, W. M. Skiff: <cite style="font-style:italic">UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations</cite>. In: <cite style="font-style:italic"><a href="Journal_of_the_American_Chemical_Society" title="Journal of the American Chemical Society">Journal of the American Chemical Society</a></cite>. 114. Jahrgang, Nr. 25, Dezember 1992, S. 10024–10035, <a href="Digital_Object_Identifier" title="Digital Object Identifier">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1021/ja00051a040">10.1021/ja00051a040</a> (<a rel="nofollow" class="external text" href="https://web.archive.org/web/20180321193552/http://www.wag.caltech.edu/publications/sup/pdf/275.pdf">wag.caltech.edu</a> (<a href="Webarchivierung#Begrifflichkeiten" title="Webarchivierung">Memento</a> des <style data-mw-deduplicate="TemplateStyles:r250917974">

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</style><a class="external text" href="https://redirecter.toolforge.org/?url=http%3A%2F%2Fwww.wag.caltech.edu%2Fpublications%2Fsup%2Fpdf%2F275.pdf">Originals</a> vom 21. März 2018 im <a href="Internet_Archive" title="Internet Archive">Internet Archive</a>) [abgerufen am 14. Juli 2018]).<span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rfr_id=info:sid/de.wikipedia.org:Kraftfeld+%28Computerphysik%29&rft.atitle=UFF%2C+a+full+periodic+table+force+field+for+molecular+mechanics+and+molecular+dynamics+simulations&rft.au=A.+K.%26%2332%3BRappe%2C%26%2332%3BC.+J.%26%2332%3BCasewit%2C%26%2332%3BK.+S.%26%2332%3BColwell%2C+...&rft.date=1992-12&rft.doi=10.1021%2Fja00051a040&rft.genre=journal&rft.issue=25&rft.jtitle=Journal+of+the+American+Chemical+Society&rft.pages=10024-10035&rft.volume=114.+Jahrgang" style="display:none">

</li>

<li id="cite_note-11"><a href="#cite_ref-11">↑</a> H. Sun: <cite style="font-style:italic">COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds</cite>. In: <cite style="font-style:italic">The Journal of Physical Chemistry B</cite>. 102. Jahrgang, Nr. 38, 1998, S. 7338–7364, <a href="Digital_Object_Identifier" title="Digital Object Identifier">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1021/jp980939v">10.1021/jp980939v</a>.<span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rfr_id=info:sid/de.wikipedia.org:Kraftfeld+%28Computerphysik%29&rft.atitle=COMPASS%3A+An+ab+Initio+Force-Field+Optimized+for+Condensed-Phase+ApplicationsOverview+with+Details+on+Alkane+and+Benzene+Compounds&rft.au=H.%26%2332%3BSun&rft.date=1998&rft.doi=10.1021%2Fjp980939v&rft.genre=journal&rft.issue=38&rft.jtitle=The+Journal+of+Physical+Chemistry+B&rft.pages=7338-7364&rft.volume=102.+Jahrgang" style="display:none">

</li>

<li id="cite_note-12"><a href="#cite_ref-12">↑</a> Thomas A. Halgren: <cite style="font-style:italic">Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94</cite>. In: <cite style="font-style:italic">Journal of Computational Chemistry</cite>. Band 17, Nr. 5–6, 1996, <a href="Internationale_Standardnummer_f%C3%BCr_fortlaufende_Sammelwerke" title="Internationale Standardnummer für fortlaufende Sammelwerke">ISSN</a> <a rel="nofollow" class="external text" href="https://zdb-katalog.de/list.xhtml?t=iss%3D%221096-987X%22&key=cql">1096-987X</a>, S. 490–519, <a href="Digital_Object_Identifier" title="Digital Object Identifier">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1002/%28SICI%291096-987X%28199604%2917%3A5%2F63.0.CO%3B2-P">10.1002/(SICI)1096-987X(199604)17:5/63.0.CO;2-P</a>.<span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rfr_id=info:sid/de.wikipedia.org:Kraftfeld+%28Computerphysik%29&rft.atitle=Merck+molecular+force+field.+I.+Basis%2C+form%2C+scope%2C+parameterization%2C+and+performance+of+MMFF94&rft.au=Thomas+A.+Halgren&rft.date=1996&rft.doi=10.1002%2F%28SICI%291096-987X%28199604%2917%3A5%2F63.0.CO%3B2-P&rft.genre=journal&rft.issn=1096-987X&rft.issue=5-6&rft.jtitle=Journal+of+Computational+Chemistry&rft.pages=490-519&rft.volume=17" style="display:none">

</li>

<li id="cite_note-13"><a href="#cite_ref-13">↑</a> Norman L. Allinger, Young H. Yuh, Jenn Huei Lii: <cite style="font-style:italic">Molecular mechanics. The MM3 force field for hydrocarbons. 1</cite>. In: <cite style="font-style:italic">Journal of the American Chemical Society</cite>. Band 111, Nr. 23, 1. November 1989, <a href="Internationale_Standardnummer_f%C3%BCr_fortlaufende_Sammelwerke" title="Internationale Standardnummer für fortlaufende Sammelwerke">ISSN</a> <a rel="nofollow" class="external text" href="https://zdb-katalog.de/list.xhtml?t=iss%3D%220002-7863%22&key=cql">0002-7863</a>, S. 8551–8566, <a href="Digital_Object_Identifier" title="Digital Object Identifier">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1021/ja00205a001">10.1021/ja00205a001</a>.<span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rfr_id=info:sid/de.wikipedia.org:Kraftfeld+%28Computerphysik%29&rft.atitle=Molecular+mechanics.+The+MM3+force+field+for+hydrocarbons.+1&rft.au=Norman+L.+Allinger%2C+Young+H.+Yuh%2C+Jenn+Huei+Lii&rft.date=1989-11-01&rft.doi=10.1021%2Fja00205a001&rft.genre=journal&rft.issn=0002-7863&rft.issue=23&rft.jtitle=Journal+of+the+American+Chemical+Society&rft.pages=8551-8566&rft.volume=111" style="display:none">

</li>

<li id="cite_note-14"><a href="#cite_ref-14">↑</a> Jenn Huei Lii, Norman L. Allinger: <cite style="font-style:italic">Molecular mechanics. The MM3 force field for hydrocarbons. 2. Vibrational frequencies and thermodynamics</cite>. In: <cite style="font-style:italic">Journal of the American Chemical Society</cite>. Band 111, Nr. 23, 1. November 1989, <a href="Internationale_Standardnummer_f%C3%BCr_fortlaufende_Sammelwerke" title="Internationale Standardnummer für fortlaufende Sammelwerke">ISSN</a> <a rel="nofollow" class="external text" href="https://zdb-katalog.de/list.xhtml?t=iss%3D%220002-7863%22&key=cql">0002-7863</a>, S. 8566–8575, <a href="Digital_Object_Identifier" title="Digital Object Identifier">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1021/ja00205a002">10.1021/ja00205a002</a>.<span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rfr_id=info:sid/de.wikipedia.org:Kraftfeld+%28Computerphysik%29&rft.atitle=Molecular+mechanics.+The+MM3+force+field+for+hydrocarbons.+2.+Vibrational+frequencies+and+thermodynamics&rft.au=Jenn+Huei+Lii%2C+Norman+L.+Allinger&rft.date=1989-11-01&rft.doi=10.1021%2Fja00205a002&rft.genre=journal&rft.issn=0002-7863&rft.issue=23&rft.jtitle=Journal+of+the+American+Chemical+Society&rft.pages=8566-8575&rft.volume=111" style="display:none">

</li>

<li id="cite_note-15"><a href="#cite_ref-15">↑</a> Jenn Huei Lii, Norman L. Allinger: <cite style="font-style:italic">Molecular mechanics. The MM3 force field for hydrocarbons. 3. The van der Waals' potentials and crystal data for aliphatic and aromatic hydrocarbons</cite>. In: <cite style="font-style:italic">Journal of the American Chemical Society</cite>. Band 111, Nr. 23, 1. November 1989, <a href="Internationale_Standardnummer_f%C3%BCr_fortlaufende_Sammelwerke" title="Internationale Standardnummer für fortlaufende Sammelwerke">ISSN</a> <a rel="nofollow" class="external text" href="https://zdb-katalog.de/list.xhtml?t=iss%3D%220002-7863%22&key=cql">0002-7863</a>, S. 8576–8582, <a href="Digital_Object_Identifier" title="Digital Object Identifier">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1021/ja00205a003">10.1021/ja00205a003</a>.<span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rfr_id=info:sid/de.wikipedia.org:Kraftfeld+%28Computerphysik%29&rft.atitle=Molecular+mechanics.+The+MM3+force+field+for+hydrocarbons.+3.+The+van+der+Waals%27+potentials+and+crystal+data+for+aliphatic+and+aromatic+hydrocarbons&rft.au=Jenn+Huei+Lii%2C+Norman+L.+Allinger&rft.date=1989-11-01&rft.doi=10.1021%2Fja00205a003&rft.genre=journal&rft.issn=0002-7863&rft.issue=23&rft.jtitle=Journal+of+the+American+Chemical+Society&rft.pages=8576-8582&rft.volume=111" style="display:none">

</li>

<li id="cite_note-awml3-16"><a href="#cite_ref-awml3_16-0">↑</a> Warshel A. and Levitt M. (1976) "Theoretical Studies of Enzymatic Reactions: Dielectric Electrostatic and Steric Stabilization of the Carbonium Ion in the Reaction of Lysozyme". J. Mol. Biol. 103 227-249.

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<li id="cite_note-pipf-17"><a href="#cite_ref-pipf_17-0">↑</a> Gao, J., Habibollahzadeh, D., and Shao, L. (1995) "A Polarizable Intermolecular Potential Functions for Simulations of Liquid Alcohols". J. Phys. Chem. 99 16460-16467.

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<li id="cite_note-pipf2-18"><a href="#cite_ref-pipf2_18-0">↑</a> Xie, W., Pu, J., MacKerell, A. D., Jr., and Gao, J. (2007) "Development of a Polarizable Intermolecular Potential Function (PIPF) for Liquid Amides and Alkanes". J. Chem. Theory Comput. 3 1878-1889.

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<li id="cite_note-procacci-19"><a href="#cite_ref-procacci_19-0">↑</a> Chelli, R., Procacci, P. (2002) "A Transferable Polarizable Electrostatic Force Field for Molecular Mechanics based on the Chemical Potential Equalization Principle." J. Chem. Phys. 17 9175-9189

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<li id="cite_note-20"><a href="#cite_ref-20">↑</a> Adri C. T. van Duin, Siddharth Dasgupta, Francois Lorant, William A. Goddard: <cite style="font-style:italic">ReaxFF: A Reactive Force Field for Hydrocarbons</cite>. In: <cite style="font-style:italic">The Journal of Physical Chemistry A</cite>. Band 105, Nr. 41, 1. Oktober 2001, <a href="Internationale_Standardnummer_f%C3%BCr_fortlaufende_Sammelwerke" title="Internationale Standardnummer für fortlaufende Sammelwerke">ISSN</a> <a rel="nofollow" class="external text" href="https://zdb-katalog.de/list.xhtml?t=iss%3D%221089-5639%22&key=cql">1089-5639</a>, S. 9396–9409, <a href="Digital_Object_Identifier" title="Digital Object Identifier">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1021/jp004368u">10.1021/jp004368u</a>.<span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rfr_id=info:sid/de.wikipedia.org:Kraftfeld+%28Computerphysik%29&rft.atitle=ReaxFF%3A%E2%80%89+A+Reactive+Force+Field+for+Hydrocarbons&rft.au=Adri+C.+T.+van+Duin%2C+Siddharth+Dasgupta%2C+Francois+Lorant%2C+...&rft.date=2001-10-01&rft.doi=10.1021%2Fjp004368u&rft.genre=journal&rft.issn=1089-5639&rft.issue=41&rft.jtitle=The+Journal+of+Physical+Chemistry+A&rft.pages=9396-9409&rft.volume=105" style="display:none">

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<li id="cite_note-21"><a href="#cite_ref-21">↑</a> Arieh Warshel, Robert M. Weiss: <cite style="font-style:italic">An empirical valence bond approach for comparing reactions in solutions and in enzymes</cite>. In: <cite style="font-style:italic">Journal of the American Chemical Society</cite>. Band 102, Nr. 20, 1. September 1980, <a href="Internationale_Standardnummer_f%C3%BCr_fortlaufende_Sammelwerke" title="Internationale Standardnummer für fortlaufende Sammelwerke">ISSN</a> <a rel="nofollow" class="external text" href="https://zdb-katalog.de/list.xhtml?t=iss%3D%220002-7863%22&key=cql">0002-7863</a>, S. 6218–6226, <a href="Digital_Object_Identifier" title="Digital Object Identifier">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1021/ja00540a008">10.1021/ja00540a008</a>.<span class="Z3988" title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rfr_id=info:sid/de.wikipedia.org:Kraftfeld+%28Computerphysik%29&rft.atitle=An+empirical+valence+bond+approach+for+comparing+reactions+in+solutions+and+in+enzymes&rft.au=Arieh+Warshel%2C+Robert+M.+Weiss&rft.date=1980-09-01&rft.doi=10.1021%2Fja00540a008&rft.genre=journal&rft.issn=0002-7863&rft.issue=20&rft.jtitle=Journal+of+the+American+Chemical+Society&rft.pages=6218-6226&rft.volume=102" style="display:none">

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<li id="cite_note-22"><a href="#cite_ref-22">↑</a> A. Korkut, W.A. Hendrickson (2009). "A force field for virtual atom molecular mechanics of proteins." Proc. Natl. Acad. Sci. USA 106 15667–15672.

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