[AMBER] Antechamber give a different total charge from net charge that I specified by -nc

From: Jinfeng Huang <wwsshhjjff00.163.com>
Date: Wed, 5 Dec 2018 02:42:41 +0800 (CST)

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,
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Received on Tue Dec 04 2018 - 11:00:03 PST
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