FEP & ReaxFF

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.

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 ?

​no.​

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.