[gmx-users] -inf potential with TPIC

Justin Lemkul jalemkul at vt.edu
Tue Jun 10 03:41:53 CEST 2014

On 6/9/14, 6:41 PM, Rafael I. Silverman y de la Vega wrote:
> Hi all, I am having a problem with -inf mu coming out of TPIC calculations.
> Anyone have some suggestions on how to avoid this? Tabulated potentials? Or
> can I modify the source code to reject the absurd values that cause this? I
> read a few old discussions on this, I didnt see much on how to handle this.

I'd be much more concerned that something is going wrong in the simulations.  I 
have no experience with TPIC, but if you post more detailed information about 
what you're doing and which Gromacs version you're using, you're more likely to 
get some suggestions.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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