Performing solvation free energy calculations in LAMMPS using the decoupling approach
Vikram Khanna, Jacob I. Monroe, Michael F. Doherty, Baron Peters
Topics & Concepts
SolvationDecoupling (probability)Intramolecular forceMolecular dynamicsComputer scienceImplicit solvationComputational scienceComputational chemistryChemistryMoleculeControl engineeringEngineeringOrganic chemistryStereochemistrySpectroscopy and Quantum Chemical StudiesProtein Structure and DynamicsPhotochemistry and Electron Transfer Studies