On Sat, Oct 05, 2019, HOCHEOL LIM wrote:
> VDWAALS = ************* EEL = -82033.0023 HBOND = 0.0000
>*I attached my input files for test simulation.*
>*What causes the * *********** *problem in output message?*
You probably have two atoms very close to each other in the starting
configuration, leading to a bad clash, and very large forces. It's
possible that this is being caused be errors in specifying your timask
and scmask variables.
Try a short, non-TI, simulation at each endpoint, to see if something
other than the TI setup might be causing this. (Use the check command
in cpptraj on the non-TI prmtop file for more info.) And, double-check
that the masks you are setting are the ones you want.
...good luck....dac
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Received on Sat Oct 05 2019 - 06:00:01 PDT
