Can you send me your input files? I've never seen this before...
Thanks!
Jason
On Mon, May 6, 2013 at 9:39 AM, Le,Huy Tuan <huy.le.louisville.edu> wrote:
> Hello,
>
> My MMPBSA.py calculations error out whenever I try entropy=1
>
> I notice the error in the ptraj input file attached below which list the
> residue as ",0-25" instead of ":1-25" When I make this change manually
> using the -make-mdins and use-mdins flags there's no error. Has anyone else
> ran into this problem before and if so how do you fix it?
>
> _MMPBSA_ptrajentropy.in
> trajin _MMPBSA_complex.mdcrd
> reference _MMPBSA_avgcomplex.pdb
> rms mass reference ,0-25
> matrix mwcovar name comp.matrix ,0-25
> analyze matrix comp.matrix out _MMPBSA_complex_entropy.out thermo reduce
>
> Thanks
>
> Huy Le
>
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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 Mon May 06 2013 - 07:00:03 PDT
