On Fri, Apr 29, 2011 at 6:29 PM, zhihong ke <ebelleke.gmail.com> wrote:
> Dear All,
>
> I am a postdoc in UNM.
> Now I am using the MMPBSA to calculate the entropy.
> However, I got this error info after all the *.all.out were generated:
>
> SURFTEN / SURFOFF values are not consistent across *.all.out files.
>
> I did check the SURFTEN/SURFOFF in *.all.out files,
> and they are consistent.
>
> snapshot_com.all.out:PB_SURFTEN 0.0072
> snapshot_com.all.out:GB_SURFTEN 0.0072
> snapshot_lig.all.out:PB_SURFTEN 0.0072
> snapshot_lig.all.out:GB_SURFTEN 0.0072
> snapshot_rec.all.out:PB_SURFTEN 0.0072
> snapshot_rec.all.out:GB_SURFTEN 0.0072
>
> snapshot_com.all.out:PB_SURFOFF 0.00
> snapshot_com.all.out:GB_SURFOFF 0.00
> snapshot_lig.all.out:PB_SURFOFF 0.00
> snapshot_lig.all.out:GB_SURFOFF 0.00
> snapshot_rec.all.out:PB_SURFOFF 0.00
> snapshot_rec.all.out:GB_SURFOFF 0.00
>
Where's the inconsistency? Surften and surfoff are different variables that
are *supposed* to be different.
HTH,
Jason
> Do I miss anything?
>
> Any help would be appreciated!
>
> Regards,
>
> Zhihong
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--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Fri Apr 29 2011 - 13:00:07 PDT
