[gmx-users] why does trjconv need a tpr file
jalemkul at vt.edu
Thu Jan 23 00:56:43 CET 2014
On 1/22/14, 6:50 PM, Rafael I. Silverman y de la Vega wrote:
> So, trjconv alters the original .tpr file, adding the new periodic boundary
No, the .tpr is an input file and is not changed in any way.
> On Wed, Jan 22, 2014 at 1:36 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
>> On 1/22/14, 4:33 PM, Rafael I. Silverman y de la Vega wrote:
>>> Why does trjconve need a tpr file for -pbc options?
>> It is the only file that contains the type of PBC treatment for the run.
>> Justin A. Lemkul, Ph.D.
>> Postdoctoral Fellow
>> Department of Pharmaceutical Sciences
>> School of Pharmacy
>> Health Sciences Facility II, Room 601
>> University of Maryland, Baltimore
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>> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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Justin A. Lemkul, Ph.D.
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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