Performing solvation free energy calculations in LAMMPS using the decoupling approach

Area of Science:

• Computational chemistry
• Molecular dynamics simulations

Background:

• Solvation free energy calculations are crucial in chemistry.
• The decoupling approach is a standard method for these calculations.
• Existing molecular dynamics software may lack built-in support for this approach.

Purpose of the Study:

• To introduce a novel procedure for solvation free energy calculations using the decoupling approach in LAMMPS.
• To validate the new LAMMPS procedure against established GROMACS capabilities.
• To facilitate solvation free energy calculations in software lacking native support.

Main Methods:

• Implementation of a new decoupling approach procedure within the LAMMPS molecular dynamics software.
• Preservation of all intramolecular interactions during the scaling of solute-solution interactions.
• Testing the procedure using ethanol and biphenyl as model compounds.

Main Results:

• Successful implementation of the decoupling approach for solvation free energy calculations in LAMMPS.
• Obtained results for ethanol and biphenyl show good agreement with GROMACS.
• The new procedure provides a viable alternative for software without built-in functions.

Conclusions:

• The developed LAMMPS procedure effectively enables solvation free energy calculations via the decoupling approach.
• This work expands the utility of LAMMPS for advanced computational chemistry tasks.
• The methodology can be adapted for other molecular dynamics packages.