Data-Driven Mapping of Gas-Phase Quantum Calculations to General Force Field Lennard-Jones Parameters
Kantonen, Sophie M, Muddana, Hari S, Schauperl, Michael, Henriksen, Niel M, Wang, Lee-Ping, Gilson, Michael K
Published in Journal of chemical theory and computation (11.02.2020)
Published in Journal of chemical theory and computation (11.02.2020)
Get full text
Journal Article
Data-driven analysis of the number of Lennard–Jones types needed in a force field
Schauperl, Michael, Kantonen, Sophie M, Wang, Lee-Ping, Gilson, Michael K
Published in Communications chemistry (01.01.2020)
Published in Communications chemistry (01.01.2020)
Get full text
Journal Article