[gmx-users] conversion of a trajectory from .trr to .gro
jalemkul at vt.edu
Tue Sep 19 01:54:02 CEST 2017
On 9/18/17 4:18 PM, gangotri dey wrote:
> I would save it in vmd all at once but I would like to ideally save it in
> separate files. Also, the trajconv statement did not work.
Your original error will be solved by passing a .tpr file to trjconv -s,
as suggested below. If you want to save intervals of time into separate
files, use -b and -e.
> *Thank you*
> *Gangotri *
> On Mon, Sep 18, 2017 at 3:08 PM, R C Dash <rcdash0910 at gmail.com> wrote:
>> Open you the gro file in VMD. Add load data and show the trr or xtc file.
>> right click on to it and save coordinate. File type. gro.
>> trajconv -f xxx.trr or xtc -s xxx.tpr -o xxx.gro
>> RC Dash,
>> On Mon, Sep 18, 2017 at 2:42 PM, gangotri dey <holyriver6 at gmail.com>
>>> Dear all,
>>> I would like to transform my trajectory file n.trr or n.xtc to n.gro after
>>> my production run. I have used trjcat and trjconv to transform it using
>>> index file. But in both the cases, it says "Can not write a gro file
>>> without atom names". How can I transform it please?
>>> *Thank you*
>>> *Gangotri *
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Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
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