Re: [AMBER] SURFTEN / SURFOFF values are not consistent across *.all.out files

From: Sushil Mishra <sushilbioinfo.gmail.com>
Date: Wed, 9 Jun 2010 01:34:40 +0530

Hello Dr McGee
I want to do entropy calculation only. Input file is attached here with
email. I will be grateful if you will have a look and point out my mistake.

Regards
Sushil

On Wed, Jun 9, 2010 at 12:41 AM, Dwight McGee <dwight.mcgee.gmail.com>wrote:

> Hi,
>
> What does your mm_pbsa input file look like?
>
> On Tue, Jun 8, 2010 at 2:44 PM, Sushil Mishra <sushilbioinfo.gmail.com
> >wrote:
>
> > Hi all,
> > I am running entropy calculation in nmode, I get all the three *.all.out
> > files with fallowing SURFTEN / SURFOFF values. all three *.all.out output
> > files have rotational, total, trans, rot, vib entropy term of each
> > snapshot,
> > like
> >
> > NM
> > PB_SURFTEN 0.0072
> > PB_SURFOFF 0.00
> > GB_SURFTEN 0.0072
> > GB_SURFOFF 0.00
> > 1
> > rotational 0.05218
> > Total 111.816
> > translational 41.412
> > rotational 30.710
> > vibrational 39.694
> > 2
> > ..
> > ..
> > ..
> >
> > I can see PB_SURFTEN=0.0072 & PB_SURFOFF=0.00 in all the three *.all.out
> > files, but getting the error " SURFTEN / SURFOFF values are not
> consistent
> > across *.all.out files " during calculation. What could be possible
> > mistake
> > or whic values of SURFTEN / SURFOFF should i use to avoid it ? I have
> > applied already bugfix 17 in Amber 10.
> >
> > Regards
> > Sushil
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
>
>
> --
> T. Dwight McGee Jr.
> Quantum Theory Project
> University of Florida
> dwight.mcgee.gmail.com
>
> "Problems cannot be solved at the same level of awareness that created
> them."
> Albert Einstein
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> http://lists.ambermd.org/mailman/listinfo/amber
>


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Received on Tue Jun 08 2010 - 13:30:03 PDT
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