> in fact I used XRED to do the resp fitting. I defined
> only one orientation in my reference pdb file:
>
> REMARK REORIENT 38 71 73
> REMARK
> ATOM 1 CT1 PPEEB 20.926 9.330 13.547 1.00 0.00 C
> ATOM 2 H1 PPEEB 21.879 9.323 14.073 1.00 0.00 H
> ATOM 3 H1 PPEEB 20.982 10.018 12.704 1.00 0.00 H
> ATOM 4 H1 PPEEB 20.138 9.652 14.227 1.00 0.00 H
> ATOM 5 CT2 PPEEB 20.631 7.995 13.063 1.00 0.00 C
> ATOM 6 H2 PPEEB 20.576 7.308 13.906 1.00 0.00 H
> ATOM 7 H2 PPEEB 21.419 7.674 12.383 1.00 0.00 H
> ATOM 8 CT2 PPEEB 19.362 8.005 12.362 1.00 0.00 C
> ...
>
> as to the number of restraints, I defined them in the pdb file, which
> RED used to generate input1, but I don't think there were too many,
> they were only 4 oxygen atoms out of 112 atoms. I also tried to write
> my own input file to run the resp program. I tried to fix the charges
> of aliphatic atoms to their typical values while the aromatic moiety
> charges were optimized, but then I got 'nan' message for all the
> unconstrained atomic charges.
>
> can you figure out what could be wrong?
- Try in a first step without any restraint, i.e. using:
ATOM 1 C1 PPEEB 20.926 9.330 13.547 1.00 0.00 C
ATOM 2 H2 PPEEB 21.879 9.323 14.073 1.00 0.00 H
ATOM 3 H3 PPEEB 20.982 10.018 12.704 1.00 0.00 H
ATOM 4 H4 PPEEB 20.138 9.652 14.227 1.00 0.00 H
ATOM 5 C5 PPEEB 20.631 7.995 13.063 1.00 0.00 C
ATOM 6 H6 PPEEB 20.576 7.308 13.906 1.00 0.00 H
ATOM 7 H7 PPEEB 21.419 7.674 12.383 1.00 0.00 H
ATOM 8 C8 PPEEB 19.362 8.005 12.362 1.00 0.00 C
- Try another mol. orientation to see if with a different MEP you get the same
problem...
Francois
PS: Please tell me what you get...
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Received on Wed Sep 29 2004 - 22:53:00 PDT
