[gmx-users] reproduce the same run

David spoel at xray.bmc.uu.se
Wed Feb 26 22:00:44 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, 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?
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)

Groeten, David.
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
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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