MDVRY: a polarizable classical molecular dynamics package for biomolecules

Computer Physics Communications

Volumn 180, Issue 2, 2009, Pages 276-301

  Souaille, M ^a   Loirat, H ^a   Borgis, D ^a   Gaigeot, M P ^a  

^a UNIVERSITÉ D EVRY VAL D ESSONNE   (France)

Author keywords

Biomolecules; Car Parrinello type of dynamics; Electrostatics; Induced point dipoles; Molecular dynamics; Polarization; Thole

Indexed keywords

ACTIVE NETWORKS; BIOMOLECULES; COMPUTER OPERATING SYSTEMS; COMPUTER PROGRAMMING LANGUAGES; COMPUTER SOFTWARE; CORROSION PREVENTION; DISSOCIATION; ELECTROSTATICS; FLOW INTERACTIONS; FOURIER TRANSFORMS; LINGUISTICS; MECHANICS; MOLECULAR DYNAMICS; MOLECULAR INTERACTIONS; MOLECULAR STRUCTURE; MOLECULES; POLARIZATION; PROTEINS; QUANTUM CHEMISTRY; SOLAR CONCENTRATORS; TEST FACILITIES; VAN DER WAALS FORCES;

ATOMIC SITES; CAR-PARRINELLO TYPE OF DYNAMICS; CATALOGUE IDENTIFIERS; CLASSICAL MOLECULAR DYNAMICS; COMPUTER TIMES; DEGREES OF FREEDOMS; DISTRIBUTED PROGRAMS; DYNAMICAL APPROACHES; ELECTROSTATIC POLARIZATIONS; EXTERNAL-; FORCE FIELDS; GAS PHASE; INDUCED DIPOLES; INDUCED POINT DIPOLES; IRELAND; LINUX MACHINES; LIQUID PHASE; LIQUID WATERS; OPERATING SYSTEMS; PROGRAMMING LANGUAGES; RUNNING TIMES; SOLUTION METHODS; TEST DATUMS; TEST RUNS; THOLE; TIME STEPS; VELOCITY VERLET ALGORITHMS;

DYNAMICS;

EID: 58249084607     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2008.08.008     Document Type: Article

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