[gmx-developers] how to write a xtc file in c
leafyoung81-group at yahoo.com
Thu Aug 10 13:36:28 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 potential
>>> energy. Could you please tell me how to write a xtc file in c from a
>>> file (with multiple frames got from a xtc file, without velocity)?
>>> 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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Nanyang Technological University
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