[gmx-users] Trajectory Problem

T.A.Wassenaar 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.
> Regards,
> Jian Zou
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