[gmx-users] big protein dynamics

Adriana Pietropaolo adriana at ms.fci.unibo.it
Tue Dec 6 11:02:20 CET 2005

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?

Adriana Pietropaolo,
PhD student,
dipartimento di Chimica Fisica ed Inorganica,
Facolta' di Chimica Industriale
Universita' di Bologna
Tel 051/6446992
FAX 051/2093690 

More information about the gromacs.org_gmx-users mailing list