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
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>
--
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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Received on Tue Jun 08 2010 - 12:30:03 PDT
