[gmx-users] traj.xtc

[David]

On Thu, 2003-06-26 at 00:02, Nagy, Peter I. wrote:
> Dear GROMACS Users!
> 
>    I performed an MD run as follows:
> 
> mdrun -s topol.tpr -x traj.xtc
> 
>    I received the promised output files but I did not recive the
> (optional) output traj.xtc that I would like to use as an input file
> for ngmx.
> Isn't it enough for an traj.xtc output file if I simply indicate it on
> the
> input/output list of mdrun? If not, where (before) should I make a
> change in
> some files to prepare the proper environment in order to get traj.xtc
> from
> mdrun?

you want to set nstxtcout = NNN
in the mdp file where NNN is the number of steps after which you wish to
save.
> 
>                                               Thanks, Peter Nagy
-- 
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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