Performing solvation free energy calculations in LAMMPS using the decoupling approach

Vikram Khanna, Jacob I. Monroe, Michael F. Doherty, Baron Peters

Research output: Contribution to journalArticlepeer-review


The decoupling approach to solvation free energy calculations requires scaling the interactions between the solute and the solution with all intramolecular interactions preserved. This paper reports a new procedure that makes it possible to these calculations in LAMMPS. The procedure is tested against built-in GROMACS capabilities. The model compounds chosen to test our methodology are ethanol and biphenyl. The LAMMPS and GROMACS results obtained are in good agreement with each other. This work should help perform solvation free energy calculations in LAMMPS and/or other molecular dynamics software having no built-in functions to implement the decoupling approach.

Original languageEnglish (US)
Pages (from-to)641-646
Number of pages6
JournalJournal of Computer-Aided Molecular Design
Issue number6
StatePublished - Jun 1 2020


  • Molecular dynamics
  • Solvation free energies
  • Thermodynamic integration

ASJC Scopus subject areas

  • Drug Discovery
  • Computer Science Applications
  • Physical and Theoretical Chemistry


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