[gmx-users] reproduce the same run

[David]

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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