Evidence That Less Can Be More for Transferable Force Fields
Author:
Affiliation:
1. Davidson School of Chemical Engineering, Purdue University, West Lafayette, Indiana47906, United States
Funder
U.S. Department of Energy
Publisher
American Chemical Society (ACS)
Subject
Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.2c01163
Reference60 articles.
1. The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin
2. Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes
3. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
4. COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds
5. Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
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