Re: [AMBER] NPT equilibration failed

From: Albert <>
Date: Tue, 18 Aug 2015 15:09:08 +0200

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

AMBER mailing list
Received on Tue Aug 18 2015 - 06:30:07 PDT
Custom Search