RMC-POT: A computer code for reverse monte carlo modeling the structure of disordered systems containing molecules of arbitrary complexity

Journal of Computational Chemistry

Volumn 33, Issue 29, 2012, Pages 2285-2291

  Gereben, Orsolya ^a   Pusztai, László ^a  

^a INSTITUTE OF EXPERIMENTAL MEDICINE   (Hungary)

Author keywords

computer modeling; liquid structure; molecular liquids; Reverse Monte Carlo

Indexed keywords

AMORPHOUS SOLIDS; COMPUTER CODES; COMPUTER MODELING; DISORDERED SYSTEM; DISTANCE RANGES; GOODNESS OF FIT; LENNARD JONES; LIQUID STRUCTURES; MOLECULAR GEOMETRIES; MOLECULAR LIQUIDS; REVERSE MONTE CARLO; REVERSE MONTE CARLO MODELING; STRUCTURAL MODELING; TOTAL POTENTIAL ENERGY; X-RAY STRUCTURE;

ATOMS; DIHEDRAL ANGLE; MODEL STRUCTURES; MOLECULAR DYNAMICS; MOLECULES; MONTE CARLO METHODS; POTENTIAL ENERGY;

LIQUIDS;

DIMETHYL TRISULFIDE; SULFIDE;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; MOLECULAR DYNAMICS; MONTE CARLO METHOD;

ALGORITHMS; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; MONTE CARLO METHOD; SULFIDES;

EID: 84867071285     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23058     Document Type: Article

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