Dear amber users,
I feel confused about the resp charge. I use this command to generate Gaussian input file 'antechamber -fi pdb -i ../pcg.pdb -fo gcrt -o pcg.com -nc -1 -m 1 -gv 1 -ge pcg.gesp'. After then I try to fit resp charge by antechamber using 'antechamber -fi gesp -i pcg.gesp -fo prepi -o pcg.prepi -at gaff -nc -1 -c resp'. However, I find if I sum the final charge in the prepi file, the total charge would be 0 which is not correspond to the charge I specified.
Could you give some suggestions about the situation? Thank you!
With regards,
Jinfeng
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Received on Tue Dec 04 2018 - 11:00:03 PST
