AMBER Archive (2008)

Subject: RE: AMBER: Parallel Self-guided Langevin simulation

From: Dirar Homouz (dirar_at_hotmail.com)
Date: Thu May 29 2008 - 00:18:34 CDT

igb=6 works fine. I need to test vacuum sgld to use it in coarse-grained simulations. The igb=0 doesn't work, probably it is a bug.

Thanks,

Dirar

> Date: Wed, 28 May 2008 09:46:55 -0700
> From: case_at_scripps.edu
> To: amber_at_scripps.edu
> Subject: Re: AMBER: Parallel Self-guided Langevin simulation
>
> On Wed, May 28, 2008, Dirar Homouz wrote:
> >
> >
> > Thanks again. Both systems (serial and parallel) passed the tests. I got it
> > to work now by setting igb=1. I'm not sure why is that so.
> > The same input file without igb work serially.
>
> OK...still sounds like a bug we need to track down. If you want to run a
> vacuum simulation with self-guided Langevin dynamics (not sure why you would
> want to do this) set igb=6.
>
> ...thanks...dac
>
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