[AMBER] timestep dt for higher temperatures

From: Liao <liaojunzhuo.aliyun.com>
Date: Fri, 1 May 2020 02:41:54 -0500

Dear Amber users,

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?

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Received on Fri May 01 2020 - 01:00:02 PDT
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