[gmx-users] traj.xtc

David spoel at xray.bmc.uu.se
Thu Jun 26 00:07:01 CEST 2003

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
>                                               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

More information about the gromacs.org_gmx-users mailing list