+1 for default ig=-1. I myself got periodic result a while ago and need to
rerun my sims.
Hai
On Tue, Aug 18, 2015 at 12:13 PM, Jason Swails <jason.swails.gmail.com>
wrote:
> -------- Forwarded Message --------
> > From: Adrian Roitberg <roitberg.ufl.edu>
> > Reply-to: AMBER Mailing List <amber.ambermd.org>
> > To: AMBER Mailing List <amber.ambermd.org>
> > Subject: Re: [AMBER] NPT equilibration failed
> > Date: Tue, 18 Aug 2015 09:02:38 -0400
>
> > 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.
>
> I think we should change the default value of ig to -1. Keeping the
> default value is almost always the wrong thing to do, but it is not
> obviously wrong, which makes it a dangerous default in my opinion. I
> think that ig=-1 is almost always a better default for ig and never a
> worse one.
>
> The main issue with changing the default is going to be updating the
> tests to specify an explicit seed where the current default is relied
> upon for reproducibility. But that is easily worth fixing the default.
>
> Does anybody have particularly strong objections to this?
>
> Thanks,
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
>
>
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Received on Tue Aug 18 2015 - 13:00:03 PDT
