Avoiding the van der Waals endpoint problem using serial atomic insertion

Journal of Computational Chemistry

Volumn 32, Issue 11, 2011, Pages 2449-2458

  Boresch, Stefan ^a   Bruckner, Stefan ^a  

^a UNIVERSITY OF VIENNA   (Austria)

Author keywords

Bennett's acceptance ratio methods; GPU computing; soft core potential; van der Waals endpoint problem

Indexed keywords

ATOMS; COMPUTER GRAPHICS; COMPUTER GRAPHICS EQUIPMENT; GRAPHICS PROCESSING UNIT; MOLECULAR DYNAMICS; PROGRAM PROCESSORS; VAN DER WAALS FORCES;

ACCEPTANCE RATIO METHOD; COMPUTATIONAL POWER; FREE-ENERGY DIFFERENCE; GPU COMPUTING; LENNARD-JONES INTERACTION; SOFT-CORE POTENTIALS; THERMODYNAMIC INTEGRATION; VAN DER WAALS;

FREE ENERGY;

EID: 79958778293     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21829     Document Type: Article

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