[gmx-users] PMF trails off to infinity.

Justin A. Lemkul jalemkul at vt.edu
Mon Jul 2 21:56:13 CEST 2012

On 7/2/12 3:53 PM, Laura Kingsley wrote:
> Basically what I'm doing is pulling a ligand toward a dummy atom. I pull the
> ligand until its COM is very close (a few angstroms) from the dummy atom. Could
> this be causing this behavior? What information would help? I'm having a tough

Collisions between any elements of your system would explain the problem, if it 
looks like what I'm picturing in my head :)

> time getting the figures attached but may be I could email them directly to you?
> Let me know.

Bullet point #4 here provides a suggestion:




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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