[gmx-users] Re: disk space check

[David]

On Thu, 2003-02-06 at 17:22, Dmitry Kovaskyy wrote:
> Hi,
> 
> to David
> > Good idea, if you write a function I'll add it to grompp.
> > It should read the inputrec after processing and know the number of
> > atoms...
> Where I can get a description of xtc and trr file formats?
> ( Unfortunately, I'm not familiar with C and should provide all
> nesessary info to person who will do it)
xtc is roughly 4 bytes per coordinate (atom), trr is 12 bytes in single
or 24 bytes in double.

edr is 4 times number of energy terms time 4 for single or 8 for double.
> 
> Dima
> --
> PhD Student Dmytro Kovalskyy
> MD Group 
> Rijksuniversiteit Groningen
> Nijenborgh 4
> 9747 AG Groningen
> The Netherlands
> 
> e-mail: d.kovalskyy at chem.rug.nl
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
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://xray.bmc.uu.se/~spoel
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