[gmx-users] Non-periodic COM Pulling

Justin Lemkul jalemkul at vt.edu
Thu Jul 13 14:58:39 CEST 2017

On 7/12/17 3:05 PM, Daniel Kozuch wrote:
> Hello,
> 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.
> Best,
> Dan


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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