On Tue, Nov 19, 2019, jinfeng liu wrote:
>
> Recently I performed normal mode pimd simulation using Amber18.
>However, when I tried to restart the pimd from the previous step, the
>temperature of the system always went up very high, and can not be
>controlled by the nose-hoover chain thermostat (ntt = 4). Can anyone
>explain that, and how can I avoid that ?
I suspect that *very* few people are using PIMD in Amber any more, and
even fewer with the normal mode option. We call all hope that someone
recognizes the problem and can chime in, but you may need to face the
need to explore the origins of this problem yourself.
Look for test cases that are closest to the simulations you wish to do,
and see if they work for you, and whether or not you can carry out a
restart with those systems.
....dac
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Received on Thu Nov 21 2019 - 12:00:03 PST
