[gmx-users] big protein dynamics
David van der Spoel
spoel at xray.bmc.uu.se
Tue Dec 6 11:44:34 CET 2005
Adriana Pietropaolo wrote:
>thank you for your help, it's very kind from you help people who use
>Now, I start the run, and I have a doubt.
>To rerun the simulation, I use the option rerun with the binary
>Is it sufficient or it needs also a restart tpr file, for example if I
>want to change the simulation time, I reprocessed the mdp file with
>grompp, but the topology and the .gro file must be the last configuration
>of my run, or I may use any .gro and .top configuration of my sample
>because mdrun reads the .trr file?
mdrun does not read a trr file. You probably want to do
tpbconv -e -s -f -o
grompp -t -e
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://xray.bmc.uu.se/~spoel
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