Hello,
2010/3/21 pxq <pangxueqintea.yahoo.com.cn>:
> Hello everyone,
>
> When doing MMPBSA for pb-sa calculation I all way get the error reports:"No data for 0+2 MM BOND 200"
>
> And this time I tried the patched MMPBSA from Mengjuei Hsieh and further split my dcd into two parts, snapshots for 1-50 and 51-100. It is ok when calculate the 51-100 snapshots, but get the following error report when calculate the 1-50 ones.
Did you try doing these simulations in the same folder? If so, I'm
pretty sure that mm_pbsa.pl appends data to existing files which can
cause this kind of error sometimes. Make sure you remove all files
that mm_pbsa.pl writes to before trying to run again.
Good luck,
Jason
>
> The errors are:
> No data for 0+2 MM BOND 300
> No data for 0+2 MM BOND 250
>
> So, do you have any suggestions on this problem? Thanks so much for your kind help
>
> Xueqin
>
> ===========================================================================
> Pang Xueqin
> State Key Laboratory of Molecular Reaction Dynamics
> Dalian Institute of Chemical Physics
> Chinese Academy of Sciences.
> Tel: 0411-84379352 Fax: 0411-84675584
> ===========================================================================
>
>
>
>
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--
---------------------------------------
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Sun Mar 21 2010 - 08:00:03 PDT
