All,
I know the manual highly recommends using Langevin for temperature
control when using GB, but I insisted on trying Andersen anyway while
simulating a small molecule. I find that the average temperature (in
vacuum, or in GB solvent) is consistently too low (i.e., average of
250K over 500000 steps, when thermostatting to 300K, with vrand=500).
Looking at the instantaneous temperatures from the energy file, which
I'm writing every hundred steps, I find that immediately after every
randomization, the "temperature" spikes to about 2800K, then wobbles
around somewhere in teh 100-250K range until the next randomization.
I'm now going to Langevin, which seems to be working fine. But I don't
see any reason why the Andersen thermostat should give this behavior,
so it might be worth looking into.
Thanks,
David
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Received on Sun Apr 15 2007 - 06:07:07 PDT
