On Mon, Apr 04, 2005, emilia wu wrote:
>
> i am trying to use antechamber to get a prepi file of my molecule,and i
> input "antechamber -fi gout -fo prepi -i ligand.out -o ligand.prepi -c resp
> -rn OSC -rf OSC.res -pf y".
>
> Cannot successfully assign bond type for this molecule, please :
> (1) double check the structure (the connectivity) and/or
> (2) adjust atom valence penalty parameters in APS.DAT, and/or
> (3) increase MAXVASTATE in define.h and recompile bondtype.C
>
> The number of the ESP exceeds the MAXESP(20000),extend the size and
> reallocate the memory
Is the input structure really a good one (point "(1)" above)? How big is it?
If you have resp charges, you don't really need bond types, and occasionally
antehcamber will be unable to assign bond types to a good structure. But
the messages suggest that it is possible that the molecule is either too big
for this sort of calculation, or in some way is not a "standard" closed-shell
organic molecule. If you cannot figure it out, you will probably have to post
an input structure (either as pdb [preferable] or as gout as you have above.
....good luck...dac
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Received on Tue Apr 05 2005 - 07:53:01 PDT
