Fitting properties from density functional theory based molecular dynamics simulations to parameterize a rigid water force field

Journal of Chemical Physics

Volumn 136, Issue 5, 2012, Pages

  Sala, Jons ^a   Gurdia, Elvira ^a   Mart, Jordi ^a   Spngberg, Daniel ^b   Masia, Marco ^c  

^a UNIVERSITAT POLITÈCNICA DE CATALUNYA   (Spain)

^b UPPSALA UNIVERSITY   (Sweden)

^c UNIVERSITY OF SASSARI   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ALL-ATOM FORCE FIELD; COARSE GRAINING; COARSE-GRAINED POTENTIAL; FORCE FIELDS; FORCE MATCHING; MATCHING ALGORITHM; MOLECULAR DYNAMICS SIMULATIONS; NEGATIVE CHARGE; NONRIGID MOLECULES; OBJECTIVE FUNCTIONS; PARAMETERIZED; REFERENCE DATA; ROOT MEAN SQUARE DIFFERENCES; SHORT RANGE INTERACTIONS; WATER MODELS;

DAMPING; ELECTROSTATICS; MOLECULAR DYNAMICS;

ATOMS;

WATER;

ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS;

MOLECULAR DYNAMICS SIMULATION; WATER;

EID: 84856702808     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3679402     Document Type: Article

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