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

[Yang Ye]

Berk Hess wrote:
> 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.
Yes. To set up the precision,
in this line of code, change 1000 to 10000 or higher.

write_xtc(xfile, n_total_particles, step, sim_time, mat, x_data, 1000);
> Berk.
>
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