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

[Dongsheng Zhang]

Dear GMX developers,

Thank you all for good comments!!!

In my case, I would like to calculate the inter-molecular interactions
(LJ and user defined potentials). Do you think xtc is good enough, or I
have to use trr? Could you please tell me what's the difference related
to potential energy calculation (except for precision issue)? 


All the best!


Dongsheng

On Thu, 2006-08-10 at 13:39 +0200, 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.

In my case, I would like to calculate the inter-molecule interactions
(LJ and user defined potentials). 

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