[gmx-users] Non-periodic COM Pulling
dkozuch at princeton.edu
Thu Jul 13 19:56:57 CEST 2017
It was my understanding that direction-periodic would not allow for the NPT
ensemble (which I would like to use if possible, and why I did not use it
in the first place). Is there a way around this?
On Thu, Jul 13, 2017 at 8:58 AM, Justin Lemkul <jalemkul at vt.edu> wrote:
> 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
> > 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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