[gmx-developers] how to write a xtc file in c

[Yang Ye]

X.Periole wrote:
> On Thu, 10 Aug 2006 09:01:37 +0200
>  David van der Spoel <spoel at xray.bmc.uu.se> wrote:
>> Dongsheng Zhang wrote:
>>> Dear GMX developers,
>>>
>>> I want to write a xtc file to do rerun to get a special potential
>>> energy. Could you please tell me how to write a xtc file in c from a 
>>> gro
>>> file (with multiple frames got from a xtc file, without velocity)? 
>>> Thank
>>> you for your help!
>>>
>> trjconv ?
>>
>
> You MUST use trr format !! The xtc format is not precise
> enough and will introduce artefact in your energies ...
Good point!
>
> XAvier
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-- 
/Regards,/
Yang Ye
/Computational Biology Lab
School of Biological Sciences
Nanyang Technological University
Singapore
Tel: 6316-2884
/