Self-healing umbrella sampling: A non-equilibrium approach for quantitative free energy calculations

Journal of Physical Chemistry B

Volumn 110, Issue 29, 2006, Pages 14011-14013

  Marsili, Simone ^a   Barducci, Alessandro ^a   Chelli, Riccardo ^a,b,c   Procacci, Piero ^a,b   Schettino, Vincenzo ^a,b  

^a UNIVERSITY OF FLORENCE   (Italy)

^b UNIVERSITY OF FLORENCE   (Italy)

^c Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali ^*  (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DEGREES OF FREEDOM (MECHANICS); INTERFACIAL ENERGY; MOLECULAR DYNAMICS; SAMPLING;

FREE ENERGY CALCULATIONS; NON-EQUILIBRIUM APPROACH; UMBRELLA SAMPLING;

FREE ENERGY;

EID: 33746900781     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp062755j     Document Type: Article

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