The calculation of the potential of mean force using computer simulations

Computer Physics Communications

Volumn 91, Issue 1-3, 1995, Pages 275-282

  Roux, Benoît ^a  

^a UNIVERSITÉ DE MONTRÉAL   (Canada)

Author keywords

Alanine dipeptide; Computer simulations; Free energy surface; Potential of mean force; Umbrella sampling

Indexed keywords

CALCULATIONS; COMPUTATIONAL METHODS; COMPUTER SIMULATION; FREE ENERGY; FUNCTIONS; SAMPLING; STATISTICAL METHODS; SURFACES;

ALANINE PEPTIDE; BOLTZMANN WEIGHTED AVERAGE; POTENTIAL OF MEAN FORCE; UMBRELLA SAMPLING; WEIGHTED HISTOGRAM ANALYSIS METHOD;

MOLECULAR DYNAMICS;

EID: 0029633155     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/0010-4655(95)00053-I     Document Type: Article

References (19)

1. Statistical mechanics of fluid mixtures
2. A guide for Monte Carlo for statistical mechanics
3. Statistical Mechanical Theory of Transport Processes. VII. The Coefficient of Thermal Conductivity of Monatomic Liquids
4. THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method
5. CHARMM: A program for macromolecular energy, minimization, and dynamics calculations