Ontology highlight
ABSTRACT:
SUBMITTER: Chakravorty DK
PROVIDER: S-EPMC2659676 | biostudies-literature | 2008
REPOSITORIES: biostudies-literature
Chakravorty Dhruva K DK Kumarasiri Malika M Soudackov Alexander V AV Hammes-Schiffer Sharon S
Journal of chemical theory and computation 20080101 11
The umbrella integration method for calculating the potential of mean force (PMF) for a chemical reaction is implemented within the empirical valence bond (EVB) framework. In this implementation, the PMF is generated along the energy gap reaction coordinate, and the biasing potential is the difference between the mapping potential, which is defined to be a linear combination of the valence bond state energies, and the EVB ground state energy. The umbrella integration method is based on the deriv ...[more]