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Abalone (molecular mechanics) : ウィキペディア英語版 | Abalone (molecular mechanics)
Abalone is a general purpose molecular dynamics and molecular graphics program for simulations of bio-molecules in a periodic boundary conditions in explicit water (Flexible SPC) or in implicit water models. Mainly designed to simulate the proteins folding and DNA-ligand complexes in AMBER force field. ==The key features==
* 3D molecular graphics * Building and editing chemical structures * Library of building blocks * Force Fields: AMBER 94, 96, 99SB, 03; OPLS * Geometry optimization * Molecular dynamics with multiple time step integrator * Hybrid Monte Carlo * Replica exchange * Interface with quantum chemistry - ORCA, NWChem, Firefly, CP2K * GPU accelerated molecular dynamics
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