[gmx-users] checking gen_seed
jestan1985 at yahoo.com
Tue Mar 22 08:59:58 CET 2011
Alright, thx Mark.
From: Mark Abraham <Mark.Abraham at anu.edu.au>
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Sent: Tuesday, March 22, 2011 15:44:51
Subject: Re: [gmx-users] checking gen_seed
On 22/03/2011 6:28 PM, Kwee Hong wrote:
>I've accidentally deleted my mdp and .tpr file.. :(
>Is there a way I could check the gen_seed of my simulation from the
>.tpr or the output of my simulation as I need the info to simulate the
>same system at another temerature?
I don't think gen_seed is saved in the .tpr, but you can see with gmxdump.
At a different temperature it generates different velocities anyway, so I
don't think there is value in controlling this variable.
More importantly, if you're simulating long enough to approach convergence,
the value of gen_seed doesn't matter because the simulation has converged.
If you're not simulating that long, then it also doesn't matter, in that
your results won't be worth much even if you used the same gen_seed at the
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