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Performing solvation free energy calculations in LAMMPS using the decoupling approach

Vikram Khanna1, Jacob I Monroe1, Michael F Doherty1

  • 1Department of Chemical Engineering, University of California, Santa Barbara, Santa Barbara, CA, 93106, USA.

Journal of Computer-Aided Molecular Design
|March 1, 2020
PubMed

Keywords:
LAMMPSMolecular dynamicsSolvation free energiesThermodynamic integration

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