Dear All,
I’m carrying out free energy calculation in LAMMPS for CO2 in an oil. I’m doing it using FEP 10-01 and FDTI 10-01 using compute fep (total 4 simulations).
My sample code for FEP 10 is as below:
Dear All,
I’m carrying out free energy calculation in LAMMPS for CO2 in an oil. I’m doing it using FEP 10-01 and FDTI 10-01 using compute fep (total 4 simulations).
My sample code for FEP 10 is as below: