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In social science, force-field analysis provides a framework for looking at the factors ("forces") that influence a situation, originally social situations. It looks at forces that are either driving the movement toward a goal (helping forces) or blocking movement toward a goal (hindering forces).
Part of force field of ethane for the C-C stretching bond. In the context of chemistry, molecular physics, physical chemistry, and molecular modelling, a force field is a computational model that is used to describe the forces between atoms (or collections of atoms) within molecules or between molecules as well as in crystals.
In 2009, a general force field for drug-like molecules (CGenFF) was introduced. It "covers a wide range of chemical groups present in biomolecules and drug-like molecules, including a large number of heterocyclic scaffolds". [12] The general force field is designed to cover any combination of chemical groups.
The reference implementations of the OPLS force field are the BOSS and MCPRO programs developed by Jorgensen. Other packages such as TINKER , GROMACS , PCMODEL , Abalone , LAMMPS , Desmond and NAMD also implement OPLS force fields.
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 No NAMD: Yes Yes Yes Yes No No No Q: Yes Yes Yes No No No No For biopolymers: Tinker: UA, AA, AA/L 94, 96, 98, 99 19, 27 No 94 No No For proteins, organic molecules: Yasara ...
To be able to deal with bond breaking and formation whilst having only 1 single atom type for each element, ReaxFF is a fairly complex force field with many parameters. [2] Therefore an extensive training set is necessary covering the relevant chemical phase space, including bond and angle stretches, activation and reaction energies, equation ...
In 1996, a substantial rewrite of the software package was released. [5] [6] The force field was also improved, e.g., in the following way: aliphatic CH n groups were represented as united atoms with van der Waals interactions reparametrized on the basis of a series of molecular dynamics simulations of model liquid alkanes using long (1.4 nm) nonbonded cutoff radii. [7]
Martini is a coarse-grained (CG) force field developed by Marrink and coworkers at the University of Groningen, initially developed in 2004 for molecular dynamics simulation of lipids, [1] later (2007) extended to various other molecules. The force field applies a mapping of four heavy atoms to one CG interaction site and is parametrized with ...