Multiple Free Energy Calculations from Single State Point Continuous Fractional Component Monte Carlo Simulation Using Umbrella Sampling.

ABSTRACT: We introduce an alternative method to perform free energy calculations for mixtures at multiple temperatures and pressures from a single simulation, by combining umbrella sampling and the continuous fractional component Monte Carlo method. One can perform a simulation of a mixture at a certain pressure and temperature and accurately compute the chemical potential at other pressures and temperatures close to the simulation conditions. This method has the following advantages: (1) Accurate estimates of the chemical potential as a function of pressure and temperature are obtained from a single state simulation without additional postprocessing. This can potentially reduce the number of simulations of a system for free energy calculations for a specific temperature and/or pressure range. (2) P

SUBMITTER: Rahbari A 

PROVIDER: S-EPMC7066647 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature