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

[David van der Spoel]

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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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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