![]() Molecule building, editing (peptides, small molecules, crystals), conformational analysis, 2D/3D conversion extensible interfaces to other toolsĬommercial version with multiple graphical front ends is sold by BIOVIA (as CHARMm), formerly Accelrys.ĬP2K can perform atomistic and molecular simulations of solid state, liquid and biological systems. Mixed: free open source ( GNU GPL) & commercial ![]() Molecular building (DNA, proteins, hydrocarbons, nanotubes), molecular dynamics, GPU acceleration Modeling suite: ReaxFF, UFF, QM-MM with Amber and Tripos force fields, DFT and semi-empirical methods, conformational analysis with RDKit partly GPU-accelerated High Performance MD, Comprehensive analysis toolsīiomolecular simulations, protein folding.
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