Generalized scalable multiple copy algorithms for molecular dynamics simulations in NAMD

Computer Physics Communications

Volumn 185, Issue 3, 2014, Pages 908-916

  Jiang, Wei ^a,f   Phillips, James C ^c,f   Huang, Lei ^b   Fajer, Mikolai ^b   Meng, Yilin ^b   Gumbart, James C ^a,e   Luo, Yun ^a   Schulten, Klaus ^c,d   Roux, Benoît ^a,b  

^a ARGONNE NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF CHICAGO   (United States)

^c UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

^d University of Illinois at Urbana Champaign   (United States)

^e GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

^f WESTERN UNIVERSITY OF HEALTH SCIENCES   (United States)

Author keywords

Charm++; MCA; NAMD; Tcl

Indexed keywords

CHARM; CONFORMATIONAL TRANSITION PATHWAY; MCA; MOLECULAR DYNAMICS SIMULATIONS; NAMD; POINT-TO-POINT COMMUNICATION; REPLICA-EXCHANGE MOLECULAR DYNAMICS; TCL;

ALGORITHMS; COMMUNICATION; FREE ENERGY; HAMILTONIANS; PARALLEL PROGRAMMING; SUPERCOMPUTERS;

MOLECULAR DYNAMICS;

EID: 84893801596     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2013.12.014     Document Type: Article

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