Francesco,
> So I guess I can use the avalaible CHARMM parameters.
I would test and demonstrate that these CHARMM parameters work in
association with the Amber FF you wish to use.
>>> I've been running GAMESS-US, both as stand-alone and RED-server, but it
>>> fails to converge both with or without geometry optimization.
>>
>> When? at the first optimization step?
>
> Yes, it stops at the first stage, but I guess the problem cames from
> bad charge-multiplicity couple I gave.
- If you provide a bad multiplicity value or a bad charge value the QC
code will crash reporting something like 'the number of electrons and
spin multiplicity provided are not compatible'
- If you have a problem of SCF convergence this likely means that your
input structure is bad or that the wavefunction cannot be determined
for the spin multiplicity chosen.
> I submitted a new run using Gaussian 2009 with the RESP-X1 (B3LYP/6-31*)
> charge model.
> I will report the outcome on the mailing list....
If you want to test another QM theory level, just ask us: we do want
to implement _user defined options_ in R.E.D. Server Development. We
can easily create a specific submission procedure to your problem.
regards, Francois
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Received on Tue Nov 01 2011 - 04:30:04 PDT
