[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,

Tsjerk

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
> 
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. 
>Use the www interface or send it to 
>gmx-users-request at gromacs.org.




More information about the gromacs.org_gmx-users mailing list