[gmx-users] CNT ROTATION

Justin Lemkul jalemkul at vt.edu
Thu May 29 02:37:28 CEST 2014

On 5/28/14, 12:11 PM, ANDRES ADOLFO ORTEGA GUERRERO wrote:
> Thank you Justin For the Help,
> I was wondering should i use a stronger force?,
> My idea is to get the PMF of the SWCNT getting closer to the ion channel,
> should i run a diferent pull MD in order to get hte configuration for the
> umbrella sampling , or should i try a different force, or just put the
> SWCNT close to the ion channel, and move away with another Pull MD ?

Without seeing what's going on, your guess is as good as mine.  It's hard to 
tell what the exact origin of the problem is; my last suggestion was sort of a 



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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