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Abalone (molecular mechanics)
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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

抄文引用元・出典: フリー百科事典『 ウィキペディア(Wikipedia)
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