[gmx-users] Non-periodic COM Pulling
jalemkul at vt.edu
Thu Jul 13 14:58:39 CEST 2017
On 7/12/17 3:05 PM, Daniel Kozuch wrote:
> Is it possible to do non-periodic COM pulling using the distance function
> in GMX 5.14 (i.e. where the distance between the two groups is calculated
> ignoring pbc)?
No, but this is what direction-periodic is for.
> In the tutorials/online the solution seems to be to simply use a box twice
> the size of the largest pulling distance, but that would be very
> computationally expensive for me.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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