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| {{about|Optimized Potentials for Liquid Simulations|Orthogonal Projections to Latent Structures|Partial least squares regression#Extensions}}
| | Hi there, I am Alyson Boon even though it is not the title on my birth certification. I am really fond of to go to karaoke but I've been taking on new issues recently. My wife and I reside in Mississippi and I adore every working day living here. He is an order clerk and it's some thing he really appreciate.<br><br>Also visit my weblog; [http://ltreme.com/index.php?do=/profile-127790/info/ psychics online] |
| The '''OPLS''' (Optimized Potentials for Liquid Simulations) [[force field (chemistry)|force field]] was developed by Prof. [[William L. Jorgensen]] at [[Purdue University]] and later at [[Yale University]].
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| ==Functional form==
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| The functional form of the OPLS force field is very similar to that of [[AMBER]]:
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| <math>E \left(r^N \right ) = E_\mathrm{bonds} + E_\mathrm{angles} + E_\mathrm{dihedrals} + E_\mathrm{nonbonded}</math>
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| <math>E_\mathrm{bonds} = \sum_\mathrm{bonds} K_r (r-r_0)^2 \, </math> | |
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| <math>E_\mathrm{angles} = \sum_\mathrm{angles} k_\theta (\theta-\theta_0)^2 \, </math>
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| <math>E_\mathrm{dihedrals} = \frac {V_1} {2} \left [ 1 + \cos (\phi-\phi_0) \right ]
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| + \frac {V_2} {2} \left [ 1 - \cos 2(\phi-\phi_0) \right ]
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| + \frac {V_3} {2} \left [ 1 + \cos 3(\phi-\phi_0) \right ]
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| + \frac {V_4} {2} \left [ 1 - \cos 4(\phi-\phi_0) \right ]</math>
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| <math>E_\mathrm{nonbonded} = \sum_{i>j} f_{ij} \left(
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| \frac {A_{ij}}{r_{ij}^{12}} - \frac {C_{ij}}{r_{ij}^6}
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| + \frac {q_iq_j e^2}{4\pi\epsilon_0 r_{ij}} \right) </math>
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| with the combining rules <math>A_{ij} = \sqrt{A_{ii} A_{jj}}</math> and <math>C_{ij} = \sqrt{C_{ii}C_{jj}}</math>.
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| Intramolecular nonbonded interactions <math>E_\mathrm{nonbonded}</math> are counted only for atoms three or more bonds apart; 1,4 interactions are scaled down by the "fudge factor" <math>f_{ij} = 0.5</math>, otherwise <math>f_{ij} = 1.0</math>. All the interaction sites are centered on the atoms; there are no "lone pairs".
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| ==Parameterization==
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| Several sets of OPLS parameters have been published. There is OPLS-ua (united atom), which includes hydrogen atoms next to carbon implicitly in the carbon parameters, and can be used to save simulation time. OPLS-aa (all atom) includes every atom explicitly. Later publications include parameters for other specific functional groups and types of molecules such as carbohydrates. OPLS simulations in aqueous solution typically use the TIP4P or TIP3P [[water model]].
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| A distinctive feature of the OPLS parameters is that they were optimized to fit experimental properties of liquids, such as density and heat of vaporization, in addition to fitting gas-phase torsional profiles.
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| ==Implementation==
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| The reference implementations of the OPLS force field are the [[BOSS (molecular mechanics)|BOSS]] and [[MCPRO]] programs developed by Jorgensen. Other packages such as [[TINKER]], [[GROMACS]], [[PCMODEL]], [[Abalone (molecular mechanics)|Abalone]], [[Hyperchem]], [[LAMMPS]] and [[NAMD]] also implement OPLS force fields.
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| == References ==
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| * {{cite journal |author=Jorgensen WL, Tirado-Rives J |title=The OPLS Force Field for Proteins. Energy Minimizations for Crystals of Cyclic Peptides and Crambin |journal=J. Am. Chem. Soc. |year=1988 |volume=110 |page=1657–1666|doi=10.1021/ja00214a001 |issue=6}}
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| * {{cite journal |author=Jorgensen WL, Maxwell DS, Tirado-Rives J |title=Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids |journal=J. Am. Chem. Soc. |year=1996 |volume=118 |issue=45 |page=11225–11236 |doi=10.1021/ja9621760}}
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| [[Category:Force fields]]
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| [[Category:Molecular dynamics]]
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| [[Category:Computational chemistry]]
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Hi there, I am Alyson Boon even though it is not the title on my birth certification. I am really fond of to go to karaoke but I've been taking on new issues recently. My wife and I reside in Mississippi and I adore every working day living here. He is an order clerk and it's some thing he really appreciate.
Also visit my weblog; psychics online