[gmx-developers] how to write a xtc file in c
dong at pampas.chem.purdue.edu
Thu Aug 10 16:15:34 CEST 2006
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!
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.
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