Generalised canonical-isokinetic ensemble: Speeding up multiscale molecular dynamics and coupling with 3D molecular theory of solvation

Molecular Simulation

Volumn 39, Issue 1, 2013, Pages 25-48

  Omelyan, Igor ^a,b,c   Kovalenko, Andriy ^b,c  

^a UNIVERSITY OF ALBERTA   (Canada)

^b NATIONAL RESEARCH COUNCIL CANADA   (Canada)

^c INSTITUTE FOR CONDENSED MATTER PHYSICS   (Ukraine)

Author keywords

3D RISM KH molecular theory of solvation; canonical and isokinetic ensembles thermostat algorithms; multiple time step (MTS) molecular dynamics (MD) simulation; multiscale OIN SFCE 3D RISM KH algorithm; optimised isokinetic Nos Hoover (OIN) chain algorithm

Indexed keywords

ALANINE DIPEPTIDES; COMPUTATIONAL TIME; CONFINED SPACE; CONFORMATIONAL PROPERTIES; CONFORMATIONAL SPACE; EFFICIENT SAMPLING; EXPLICIT SOLVENTS; FLEXIBLE MODEL; LIGAND MOLECULES; LOCALISATION; MD SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SYSTEMS; MOLECULAR THEORY OF SOLVATION; MULTIPLE TIME STEP; MULTISCALES; PHASE SPACES; PICOSECONDS; POTENTIAL OF MEAN FORCE; REFERENCE INTERACTION SITE MODELS; SOLVATION FORCES; TIME STEP;

ALGORITHMS; AMINO ACIDS; CONFORMATIONS; MOLECULAR DYNAMICS; PHASE SPACE METHODS; SOLVATION; SOLVENTS; THREE DIMENSIONAL;

THREE DIMENSIONAL COMPUTER GRAPHICS;

EID: 84871411019     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2012.700486     Document Type: Article

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