Optimizing Lambda Schedules for Alchemical Free Energy Calculations
XXX1, YYY1, and Darrin M. York1
1Laboratory for Biomolecular Simulation Research, Institute
for Quantitative Biomedicine and Department of Chemistry and Chemical
Biology, Rutgers University, Piscataway, NJ 08854, USA
Learning objectives
Use FFPOPT to Run Dihedral Scans for a Simple Molecule
Use FFPOPT with a Machine Learning Potential to Fit New Dihedral Parameters
Relevant literature
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