[gmx-developers] how to write a xtc file in c
X.Periole at rug.nl
Thu Aug 10 13:06:15 CEST 2006
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
>> 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
>> you for your help!
> trjconv ?
You MUST use trr format !! The xtc format is not precise
enough and will introduce artefact in your energies ...
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