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

[Dongsheng Zhang]

Dear David,

Thank you. So I have to read the source code.

All the best!

Dongsheng


On Thu, 2006-08-10 at 09:30 +0200, David van der Spoel wrote:
> Dongsheng Zhang wrote:
> > Dear David,
> > 
> > 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!
> check the code in e.g. trjconv and call the functions from there. the 
> format of xtc is quite complicated (I don't know it).
> the function for writing are in xtcio.c/trxio.c (src/gmxlib)
> 
> > 
> > All the best!
> > 
> > 
> > Dongsheng
> > 
> > 
> > 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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