I have some problem regarding parametrization of Perchlorate ion. I can't generate .frcmod and .mol2 file in antechamber. Can anyone help me regarding this?
Volkan Fındık
Did you specify the total charge of your molecule in the command line? Can you share the error?
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Subhanjan Majumder
Yes .I specify total charge of perchlorate that is -1.Here I attach the error which is come out when I try to create .mol2 file in antecamber. Volkan Fındık
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Volkan Fındık
There are two options,
1) Calculate resp charges in gaussian because bcc cannot do that. (More accurate).
2) Create .mol2 file by yourself (use spartan or etc.) and generate .frcmod file via parmchk command. You can find the mol2 file that I created.
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