[gmx-users] big protein dynamics

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


Hi,
thank you for your help, it's very kind from you help people who use 
GROMACS!
Now, I start the run, and I have a doubt.
To rerun the simulation, I use the option rerun with the binary 
trajectory.
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?
Thanks!
Adriana

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






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