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

Berk Hess hessb at mpip-mainz.mpg.de
Thu Aug 10 13:39:37 CEST 2006

Yang Ye wrote:

> 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!
That all depends on what kind of energies you are calculating
and how accurate you want them.
I many cases the default xtc precision is enough.

But you can set the xtc precision yourself, so trr is not necessary.


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