Hi Zhihong,
There are reports of the errors in you .out file before in the mailing
archive. Search for the first error that occurs. Which version of amber are
you running? There are some bugfixes for amber 10 that need to be applied.
Also did the tests that you can run from that Examples folder all pass? Any
errors during compilation?
If alls good then:
The residue numbering seems odd:
Found COMREC => 35-41
Found COMLIG => 175-180
Found COMPRI => 35-41 175-180
Found RECRES => 35-41
Found RECPRI => 35-41
Found RECMAP => 35-41
Found LIGRES => 9-14
Found LIGPRI => 9-14
Found LIGMAP => 175-180
How did you prepare these files? Does the complex top with complex crd
loaded in look ok in VMD? (load
I think the errors you are getting could point to problems in your top
files.
All the best
Oliver
On 22 September 2010 16:40, zhihong ke <ebelleke.gmail.com> wrote:
> Hi, all.
>
> Attached please find a output file of MM_PBSA calculation.
> It is found it stopped when it came to the last step to calculate the
> average value without any error information.
> My input file is exact the same with the one of
> amber10/src/mm_pbsa/Examples/03_MMPBSA_Binding.
> I could not find any hint for this.
>
> Please help me for that!
>
> Thank you very much!
>
> Zhihong
>
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>
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Received on Thu Sep 23 2010 - 04:00:03 PDT
