I rewrite the inputfile using "PM3". But it also has the same error.
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On 2014-12-24 11:57 , Jason Swails Wrote:
On Tue, Dec 23, 2014 at 9:24 PM, chemjxn <chemjxn.126.com> wrote:
> Hello,
> I want to calculate binding energy by using QM/MM-GB/SA method. I use the
> following script
>
> Sample input file for QM/MMGBSA
>
> &general
>
> startframe=1, endframe=2, interval=2,
>
> ifqnt=1, qmcharge=0,
>
>
>
> qm_residues=”3,62,65,90,92,94,104,117,119,128,138,140,195-198,204,206,259”,
>
Put these QM variables in the &gb section. They were moved there since
only the GB implicit solvent model supports QM/MM calculations.
>
> qm_theory=”HF”
>
>
sander only supports semi-empirical Hamiltonians through its standard
QM/MM code (and MMPBSA.py does not support any of the external QM
interfaces). So Hartree-Fock is not an available Hamiltonian for
QM/MM-GBSA calculations. A full list of QM options is given in the Amber
14 manual (look for the "qm_theory" keyword).
You can *try* using custom input files (via the -make-mdins and -use-mdins
flags) to *force* sander to use an external QM program, but I've never
tried it so I can't actually guarantee the parsers will properly work with
those outputs.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue Dec 23 2014 - 20:30:03 PST
