[gmx-users] more frames...
gk237 at cam.ac.uk
Thu Feb 27 18:59:09 CET 2003
On Wed, 2003-02-26 at 22:40, Giorgos Karvounis wrote:
> > 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,
> 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
> way to reproduce exactly the same run?
Not right now without hacking the code. It can be done in principle by
storing an extra frame of velocities. (at time t, and t-delta t)
From what i understood from David's answer, the only way that i can
reproduce exactly the same run is to hack the code. I am happy to do
that since it is very important to me to regenerate the same coordinates
and velocities with my original run (not starting from the begining but
starting from a frame). But its not so clear to me what to hack and why.
I though the problem was on T/P coupling. So how will i be able to sort
this by storing an extra frame of velocities at time t ,and t-delta t?
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