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

Beutler, TC, Mark, AE, Vanschaik, RC, Gerber, PR and Vangunsteren, WF (1994) Avoiding singularities and numerical instabilities in free energy calculations based on molecular simulations. Chemical Physics Letters, 222 6: 529-539. doi:10.1016/0009-2614(94)00397-1


Author Beutler, TC
Mark, AE
Vanschaik, RC
Gerber, PR
Vangunsteren, WF
Title Avoiding singularities and numerical instabilities in free energy calculations based on molecular simulations
Journal name Chemical Physics Letters   Check publisher's open access policy
ISSN 0009-2614
Publication date 1994-06-03
Sub-type Article (original research)
DOI 10.1016/0009-2614(94)00397-1
Open Access Status Not Open Access
Volume 222
Issue 6
Start page 529
End page 539
Total pages 11
Language eng
Subject 1606 Political Science
1607 Social Work
3104 Condensed Matter Physics
3107 Atomic and Molecular Physics, and Optics
3110 Surfaces and Interfaces
Abstract A simple, general and numerically stable approach for avoiding the singularities which generally occur when atoms or interaction sites are created or annihilated in free energy calculations based on computer simulations is presented. The origin of such singularities and numerical instabilities occurring in Monte Carlo or molecular dynamics simulations is discussed, as is the limited accuracy of the techniques currently used to avoid such difficulties.
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Unknown

Document type: Journal Article
Sub-type: Article (original research)
Collection: Scopus Import - Archived
 
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