Aha, I see. It works now.
Thanks a lot
On 08/18/2015 03:02 PM, Adrian Roitberg wrote:
> you have a restraintmask but no -ref flag in your job script
>
> you had that in your previous runs, but not in the NPT section
>
> Also PLEASE PLEASE PLEASE add ig=-1 to your langevin thermostat inputs!
> Oterwise you can see unphysical behaviors. Please look at the manual for
> the origin of this requirement.
>
> adrian
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Received on Tue Aug 18 2015 - 06:30:07 PDT
