On Fri, May 01, 2020, Liao wrote:
>
>I’ve been using a relatively large dt=0.002 for running a simulated
>annealing, raising the temp from 310K to 400K. (SHAKE on for hydrogens)
>I remember from the manual it says at temperatures above 300K, no more
>than dt=0.001 should be used, with SHAKE on for hydrogens. Otherwise the
>system will be “unstable”.
>
>My question is, if the MD run is not crashing, at dt=0.002, is it totally
>fine to use this value for 400K or even higher? Or is there going to be
>inherent flaws in the results, even though the MD runs don’t crash?
You should be fine. 400K is actually not all that might higher than
300K.
...dac
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Received on Fri May 01 2020 - 06:00:04 PDT
