[gmx-users] PMF trails off to infinity.

Justin A. Lemkul jalemkul at vt.edu
Mon Jul 2 22:54:53 CEST 2012

On 7/2/12 4:51 PM, Laura Kingsley wrote:
> Basically what I'm doing is pulling a ligand out of a protein towards a dummy
> atom, which has a mass of 1 and no charge. I've attached the a portion .mdp
> files for both the smd portion and the umbrella sampling. I know that the ligand
> gets very close possibly crashing into the dummy atom. So from what you're
> saying, I'm thinking  this might be the source of the problem.

Sounds like it to me.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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