Hi, amber users
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?
Any suggestions will be greatly appreciated.
Regards,
Yanze Zhang
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Received on Thu Mar 03 2005 - 23:53:01 PST
