Enabling grand-canonical Monte Carlo: Extending the flexibility of GROMACS through the grompy python interface module

Journal of Computational Chemistry

Volumn 33, Issue 12, 2012, Pages 1207-1214

  Pool, René ^a,b   Heringa, Jaap ^a,b   Hoefling, Martin ^c   Schulz, Roland ^d   Smith, Jeremy C ^d   Feenstra, K Anton ^a,b  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

^b NETHERLANDS BIOINFORMATICS CENTRE   (Netherlands)

^c MAX PLANCK INSTITUTE FOR BIOPHYSICAL CHEMISTRY   (Germany)

^d OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

API; Grand canonical Monte Carlo; GROMACS; Python; Trajectory analysis

Indexed keywords

API; GROMACS; MONTE CARLO; PYTHON; TRAJECTORY ANALYSIS;

HIGH LEVEL LANGUAGES; MONTE CARLO METHODS;

APPLICATION PROGRAMMING INTERFACES (API);

COMPUTER PROGRAM; MOLECULAR DYNAMICS; MONTE CARLO METHOD;

MOLECULAR DYNAMICS SIMULATION; MONTE CARLO METHOD; SOFTWARE;

EID: 84862779788     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.22947     Document Type: Article

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