[gmx-developers] how to write a xtc file in c
dong at pampas.chem.purdue.edu
Thu Aug 10 09:23:46 CEST 2006
Thank you for your reply. I know we can use trjconv to convert a gro
file to a xtc file, but I need to write a xtc file manually by myself.
One way to do it is that I can write a gro file manually, then convert
it to xtc. As I said in the previous email, gro file is larger than xtc,
so I want to write a xtc file in the first place.
Could you please tell me the format of xtc, or give me a piece of code
to write a xtc file? Thank you!
All the best!
On Thu, 2006-08-10 at 09:01 +0200, David van der Spoel 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 ?
> > By the way, I know mdrun -rerun can read a gro file, but I think using
> > xtc file can save space.
> yes and it has the same accuracy (picometer)
> > All the best!
> > Dongsheng
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