[lammps-users] Potential of Mean force calculation

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1

Dear LAMMPS users,

I would like to perform PMF calculations using fix smd command and I was wondering if there is any sample or example of .inp file that I can follow.
I appreciate any help.

Thanks

Yasaman
Washington State University,
A.Clark lab

2

Paul can probably comment on this.

Steve

3

Paul can probably comment on this.

the best place to learn about calculating PMFs with steered MD
is to read and try to reproduce results from the papers referenced
on the fix smd documentation page.

there is one major quirk in the current SMD implementation
in LAMMPS. the rzero is not what you would expect. just
set it to 0.0 and don't think about it. :wink:

cheers,
   axel.

4

Axel's comments look fine to me --- he's probably used SMD more than I have.

Paul