Avoiding singularities and numerical instabilities in free energy calculations based on molecular simulations

Chemical Physics Letters

Volumn 222, Issue 6, 1994, Pages 529-539

  Beutler, Thomas C ^a   Mark, Alan E ^a   van Schaik, René C ^b   Gerber, Paul R ^c   van Gunsteren, Wilfred F ^a  

^a ETH ZURICH   (Switzerland)

^b UNILEVER RESEARCH VLAARDINGEN   (Netherlands)

^c F HOFFMANN LA ROCHE LTD   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000249851     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/0009-2614(94)00397-1     Document Type: Article

References (23)

1. Monte Carlo Simulation of Vacancies in Rare-Gas Crystals
2. A new method for carrying out free energy perturbation calculations: Dynamically modified windows
3. Free energy of particle insertion
4. CHARMM: A program for macromolecular energy, minimization, and dynamics calculations