Hybrid QM/MM COSMOS-NMR force field with fast semi-empirical calculation of electrostatic and/or NMR properties. Extensible interfaces to other tools.Ĭommercial version with multiple graphical front ends is sold by Accelrys (as CHARMm) Molecule building, editing (Peptides, small molecules, crystals), Conformational analysis, 2D/3D conversion. Repository for molecular topologies and pre-equilibrated systems GROMOS, GROMACS, CNS formats with validation Molecular building (DNA, proteins, hydrocarbons, nanotuĪutomated molecular topology building service for small molecules (< 99 atoms). Commercial version available.Ĭharmm, AMBER, user specified (through force field markup language, FFML), QM/MM calculations with Empirical Valence Bond (EVB) Framework based (GNUStep/cocoa) SCAAS for spherical boundary conditions ![]() Freeįrom Acellera Ltd, Molecular dynamics with CHARMM, Amber forcefields. ![]() This is a list of computer programs that are predominantly used for molecular mechanics calculations.īiomolecular simulations, protein folding.
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