> I ran antechamber to get the gaussian input file. The command line was
> like this:
> #HF/6-31G* SCF=tight Test Pop=MK iop(6/33=2) iop(6/42=6) opt. But the
> molecule systmem I am studying is very huge. The polypeptide has 35
> residues and there are 253 atoms. I am not familiar with Gaussian.
> Some people told me the calculation I ran will take a year. But in
> fact it failed after one hour :( My question is can I use other
> methods to do quantum calculation to generate resp charges?
Please read
http://www.u-picardie.fr/labo/lbpd/RED/FAQ-I.htm
See also
http://www.u-picardie.fr/labo/lbpd/RED/
Use Google .
http://amber.scripps.edu/ selecting 'mailing list archives'
F.-Y. Dupradeau
DMAG EA 3901 & Faculte de Pharmacie, Amiens, France
The Scripps Research Institute, La Jolla, CA, USA
--
http://www.u-picardie.fr/labo/lbpd/FyD.htm
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Received on Thu Mar 03 2005 - 23:53:02 PST
