On Sat, Apr 17, 2021, Ramin Mehrani wrote:
>
>Thank you for your response, below are the snapshots of two different
>results that I am getting on Amber/18 and Amber/20 while I am using the
>exact same two attached input files. Please let me know if you need more
>specific information.
Sorry: I mean a small example set of files (prmtop/inpcrd/mdin) that you (or
we) could run to look for different behaviors. Just seeing what happens
after a million steps of MD doesn't allow us to help much...we need to be
able to try to reproduce the problem.
In particular, can you see a difference in output between Amber18 and
Amber20 after just a few steps (or even at the first step)? Does anything
seem to depend on setting iwrap=1? Does the difference in behavior go away
if you don't have collective variables? Or have a collective variable with
fewer atoms involved?
Have you run short MD simulations with the CPU? Can you spot a difference
between that and a GPU run?
...thx...dac
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Received on Sat Apr 17 2021 - 13:30:03 PDT
