Performing solvation free energy calculations in LAMMPS using the decoupling approach

TitlePerforming solvation free energy calculations in LAMMPS using the decoupling approach
Publication TypeJournal Article
Year of Publication2020
AuthorsKhanna V, Monroe JI, Doherty MF, Peters B
JournalJournal of Computer-Aided Molecular Design
Pagination1–6
DOI10.1007/s10822-020-00303-3
Grant: 
MRL (new) (DMR-1720256)