Biased sampling of nonequilibrium trajectories: Can fast switching simulations outperform conventional free energy calculation methods?

Journal of Physical Chemistry B

Volumn 109, Issue 14, 2005, Pages 6902-6915

  Oberhofer, Harald ^a   Dellago, Christoph ^a   Geissler, Phillip L ^b  

^a UNIVERSITY OF VIENNA   (Austria)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; COMPUTER SIMULATION; CONSTRAINT THEORY; FREE ENERGY; HAMILTONIANS; PARAMETER ESTIMATION; PERTURBATION TECHNIQUES;

CONTROL PARAMETERS; INVERSE TEMPERATURE; THERMODYNAMIC INTEGRATION; TRAJECTORY LENGTH;

THERMODYNAMICS;

EID: 17444372741     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp044556a     Document Type: Article

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