Accelerating quantum mechanical/molecular mechanical sampling using pure molecular mechanical potential as an importance function: The case of effective fragment potential
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.1861890
Reference18 articles.
1. Using a classical potential as an efficient importance function for sampling from an ab initio potential
2. Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions
3. The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry
4. Theoretical studies of molecular conformation. Derivation of an additive procedure for the computation of intramolecular interaction energies. Comparison withab initio SCF computations
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