[gmx-users] reproduce the same run
gk237 at cam.ac.uk
Wed Feb 26 22:40:51 CET 2003
> Dear all,
> i have this little problem with a continuation run. Using tpdconv i
> select a frame from my original run and create a new.tpr I would like
> now to use this new.tpr but i want to change the mdp parameters, eg i
> want to write velocities and co-ordinates more frequently than the
> original run. Is this possible and if yes how?
you'll have to use grompp -t traj.trr
be sure to set gen_vel = no and unconstrstart = yes in your mdp file.
> Even so, i will never be able to reproduce exactly the same
coordinates and velocities with my original run , since i am using
T-coupling , am i right? I am trying to reproduce , if possible, exactly
the same run, just with more frames. It seems that it starts off with
the same coordinates and velocities but after some time, the box size ,
coordinates and velocities deviate from my original run.I assume that
this is due to T and P coupling but i am not sure.Is it possible in any
way to reproduce exactly the same run?
More information about the gromacs.org_gmx-users