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Car–Parrinello molecular dynamics; Comparison of force-field implementations; Comparison of nucleic acid simulation software; List of molecular graphics systems; List of protein structure prediction software; List of quantum chemistry and solid-state physics software; List of software for Monte Carlo molecular modeling
This is a list of computer programs that use Monte Carlo methods for molecular modeling. Abalone classical Hybrid MC; BOSS classical; CASINO quantum [1] Cassandra classical [2] CP2K; FEASST classical [3] GOMC classical [4] Internal_Coordinate_Mechanics ICM by MolSoft classical [5] MacroModel classical; Materials Studio classical; ms2 [6] [7] [8 ...
Molecular Modelling; Molecular modeling on GPUs; Molecular graphics; Molecular mechanics; Molecular dynamics; Molecular design software; Molecule editor; Quantum chemistry computer programs; List of molecular graphics systems; List of protein structure prediction software; List of sequence alignment software; List of gene prediction software
"Academic": academic (no cost) license possible upon request; "Commercial": commercially distributed. ‡ Support for periodic systems (3d-crystals, 2d-slabs, 1d-rods and isolated molecules): 3d-periodic codes always allow simulating systems with lower dimensionality within a supercell. Specified here is the ability for simulating within lower ...
Materials Studio is software for simulating and modeling materials. It is developed and distributed by BIOVIA (formerly Accelrys), a firm specializing in research software for computational chemistry, bioinformatics, cheminformatics, molecular dynamics simulation, and quantum mechanics.
Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. [1] The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies.
An important advantage of QM/MM methods is their efficiency. The cost of doing classical molecular mechanics (MM) simulations in the most straightforward case scales as O(N 2), where N is the number of atoms in the system. This is mainly due to electrostatic interactions term (every particle interacts with everything else).
Along with the molecular dynamics program, the Desmond software also includes tools for minimizing and energy analysis, both of which can be run efficiently in a parallel environment. Force fields parameters can be assigned using a template-based parameter assignment tool called Viparr . [ 11 ]