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2. OPLS - Wikipedia

   en.wikipedia.org/wiki/OPLS

   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.

3. Interface force field - Wikipedia

   en.wikipedia.org/wiki/Interface_force_field

   Structures up to ten thousands of atoms can be analyzed on a workstation, and up to a billion atoms using supercomputing. Examples include properties of metals and alloys, [ 22 ] [ 23 ] mineral-organic interfaces, [ 24 ] protein- and DNA-nanomaterial interactions, [ 25 ] earth and building materials, carbon nanostructures, batteries, and ...

4. Force field (chemistry) - Wikipedia

   en.wikipedia.org/wiki/Force_field_(chemistry)

   The total Coulomb energy is a sum over all pairwise combinations of atoms and usually excludes 1, 2 bonded atoms, 1, 3 bonded atoms, as well as 1, 4 bonded atoms [clarify]. [ 10 ] [ 11 ] [ 12 ] Atomic charges can make dominant contributions to the potential energy, especially for polar molecules and ionic compounds, and are critical to simulate ...

5. BOSS (molecular mechanics) - Wikipedia

   en.wikipedia.org/wiki/BOSS_(molecular_mechanics)

   Biochemical and Organic Simulation System (BOSS) is a general-purpose molecular modeling program that performs molecular mechanics calculations, Metropolis Monte Carlo statistical mechanics simulations, and semiempirical Austin Model 1 (AM1), PM3, and PDDG/PM3 quantum mechanics calculations. [1]

6. Combining rules - Wikipedia

   en.wikipedia.org/wiki/Combining_rules

   The Lennard-Jones Potential is a mathematically simple model for the interaction between a pair of atoms or molecules. [3] [4] One of the most common forms is = [() ()] where ε is the depth of the potential well, σ is the finite distance at which the inter-particle potential is zero, r is the distance between the particles.

7. Comparison of force-field implementations - Wikipedia

   en.wikipedia.org/wiki/Comparison_of_force-field...

   Via CHARMM-GUI [2] Full MMFF94, but code rumored unmaintained No No * in standard distribution Gabedit: No Yes No Yes Yes No No Gaussian mm utility No Yes No No No No Yes Dreiding field available GROMACS: Yes Yes* Yes* Yes No No No * in standard distribution since v4.5.0 MOE: AA 89, 94, 99, also with Extended Hückel Theory 22, 27 No 94(s) No ...

8. List of chemical elements - Wikipedia

   en.wikipedia.org/wiki/List_of_chemical_elements

   118 chemical elements have been identified and named officially by IUPAC.A chemical element, often simply called an element, is a type of atom which has a specific number of protons in its atomic nucleus (i.e., a specific atomic number, or Z).

9. Interatomic potential - Wikipedia

   en.wikipedia.org/wiki/Interatomic_potential

   The forces acting between atoms can be obtained by differentiation of the total energy with respect to atom positions. That is, to get the force on atom one should take the three-dimensional derivative (gradient) of the potential with respect to the position of atom :