Chinh Su,
> The job number on the RED was P537 , if it is the reference you mentioned.
ok I looked at P531...
P537 contains 1152 atoms & three Zinc atoms: this is too bigggg...
> We increased memory space to 8GB during Gaussian (g09) calculation, not in
> running the RED-vIII.4.pl, because we tried Mode 2 of the package, and it
> requires the Gaussian input for geometry optimization.
> We thought we might calculate it separately and input to the RED-vIII.4
> later.
I would split your system in order to keep only the amino-acids in the
active site.
Do you think Hartree-Fock (in QM) is ok for such a bio-inorganic complex ?
> Note that I modified my p2n file in CONECT part for correct connections of
> the atoms. Would it be the reason of the error? But I might not think so.
I think this is a memory error problem because your molecule is too big.
regards, Francois
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Received on Tue Oct 12 2010 - 00:00:05 PDT
