[gmx-users] Trajectory Problem
T.A.Wassenaar at rug.nl
Tue May 17 13:28:38 CEST 2005
Hi Jian Zou,
If you need velocities or forces, without the high
precision and without the large .trr files, try to modify
trjconv.c to write a .xtc trajectory containing either the
positions or the velocities or the forces. This is a
trivial addition if you know a bit of C.
Hope it helps,
On Tue, 17 May 2005 18:55:14 +0800
"Jian Zou" <zouj01 at mails.tsinghua.edu.cn> wrote:
>>> I have a trr file of about 16G. When I convert the file
>>>to xtc the file
>>> end in
>>> 2G. The question is if both files will have the same
>>>information so I can
>>> keep only the xtc file with out any problem?
>> You will loose velocities (necessary for continuation).
>>Use gmxcheck for
>> testing your files.
> In my case, force informations stored in trr file will
>also be lost when you convert trr to xtc.
> Jian Zou
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