It looks like you're using restraints, and your initial structure severely
vioksges the restraints. There may be other issues as well, but we don't
have enough info to help. Maybe try a test run without the restraints to
see if the energies are reasonable. They you might have to check and change
your restraint input (depending on what you trying to do).
On Tue, Nov 19, 2019, 12:45 AM Airy Sanjeev <airy.sanjeev01.gmail.com>
wrote:
> Hello Amber Users,
>
> I tried to run the initial MD run for umbrella sampling simulation but the
> output file is showing the following error due to which the .rst file is
> not been generated. Kindly help me in this regard.
>
> --
> with best regards,
> Airy Sanjeev, PhD
> Post Doctoral Fellow
> Indian Institute of Technology Guwahati, Guwahati
> Assam-781039, India
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>
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Received on Tue Nov 19 2019 - 03:00:02 PST
