I believe this has been fixed if you upgrade to AmberTools 12.
-Bill
On Tue, Nov 6, 2012 at 9:25 PM, baogen duan <dbaogen.gmail.com> wrote:
> Dear all,
>
> I want to use CHARMM force field to carry out binding free energy
> calculation through MMPBSA python script in AmberTools1.5. Using the
> Chamber program, the corresponding " prmtop " files are generated. And then
> use the following input file to calculate binding free energy:
>
> *&general*
> * startframe=1, endframe=1, interval=1,*
> * keep_files=1,strip_mdcrd=0,verbose=1,*
> * use_sander=1*
> */*
> *&pb*
> * istrng=0.1*
> */*
>
> But calculation is interrupted due to sander error during PB calculations.
> the error message in the _MMPBSA_complex_pb.mdout file is:
>
> rdparm: a parameter array overflowed
> (e.g. the table of dihedral params)
> NUMBND = 133 max is 5000
> NUMANG = 297 max is 900
> NPTRA = 612 max is 1200
> NATYP = 72 max is 100
> NPHB = 0 max is 200
> *NTTYP = 2628 max is 1830*
> **
> Amber 11 and AmberTools 1.5 are used in the calculation.
>
> Would you like to help me with this problem? Thanks in advance!
>
>
> Best wishes,
> Yours Sincerely,
>
> Duan Baogen
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>
--
Bill Miller III
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-846-1633
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Received on Tue Nov 06 2012 - 18:30:03 PST
