[gmx-users] why does trjconv need a tpr file

[Justin Lemkul]

On 1/22/14, 6:50 PM, Rafael I. Silverman y de la Vega wrote:
> Thanks.
> So, trjconv alters the original .tpr file, adding the new periodic boundary
> conditions?
>

No, the .tpr is an input file and is not changed in any way.

-Justin

>
> 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
>>
>> --
>> ==================================================
>>
>> Justin A. Lemkul, Ph.D.
>> 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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-- 
==================================================

Justin A. Lemkul, Ph.D.
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

==================================================