Dear Lammps users ,
I have a question about " Compute fep " :
Actually I am not completely familiar with this method and I just checked some samples in example directory of lammps package .
I was wondering if I can use Reaxff with this command for calculating free energy ?
Thanks for your attention in advance .
regards,
Saeed.
Not clear why compute fep would not work with
any potential?
Steve
Not clear why compute fep would not work with
any potential?
technically yes, but you need to be able to perturb a selected interaction
as well as having that interaction work without a singularity.
this doesn't exist for reax. only for a select number of potentials
provided in USER-FEP.
axel.