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

[Rafael I. Silverman y de la Vega]

Ok, thanks Justin


On Wed, Jan 22, 2014 at 3:55 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> 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
>>>
>>> ==================================================
>>> --
>>> Gromacs Users mailing list
>>>
>>> * Please search the archive at http://www.gromacs.org/
>>> Support/Mailing_Lists/GMX-Users_List before posting!
>>>
>>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>>>
>>> * For (un)subscribe requests visit
>>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
>>> send a mail to gmx-users-request at gromacs.org.
>>>
>>>
> --
> ==================================================
>
> 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
>
> ==================================================
> --
> Gromacs Users mailing list
>
> * Please search the archive at http://www.gromacs.org/
> Support/Mailing_Lists/GMX-Users_List before posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>