I am performing coarse-grained MD simulations to calculate solvation free energy of a drug molecule in electrolyte solution.
I am using SPICA force field.
So, I need to decouple the drug-solvent interaction by using pair style lj/sdk/coul/long/soft. This pair style is not implemented in LAMMPS code.
I added these soft potentials (lj/sdk/soft and lj/sdk/coul/long/soft ) in the LAMMPS code and installed successfully.
After that, I ran coarse-grained simulation of water by using pair style lj/sdk.
I tagged one water molecule by T. So, I can calculate hydration free energy of water.
Solvation free energy simulations:
Parameter file is