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

[Berk Hess]

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.

Berk.