On 22/03/2011 6:28 PM, Kwee Hong wrote:
Hi all,
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 same temperature...
Mark
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