Dear all,
I’d like to run normal thermodynamics integration (TI) calculations in LAMMPS for the solvation (hydration) free energies using General AMBER Force Field (GAFF/GAFF2), and compare the results with those from the AMBER program.
After read the documents of LAMMPS (compute fep, compute ti), the posts in LAMMPS mailing list, the examples/PACKAGES/ti/in.ti_spring, etc, I’m still confused. I want to run normal TI calculations for solvation (hydration) free energies of organic molecules in liquid solvents (water). Not alloy systems but simple liquid (aqueous) systems; not FEP method or some FEP-TI method, just normal TI method.
Can anyone kindly share with me your input control files/scripts for the normal TI method in LAMMPS for solvation (hydration) free energy calculation? Your help is greatly appreciated!