AMBER Archive (2003)

Subject: AMBER: RESP charges

From: Youyi Peng (pengyo_at_UMDNJ.EDU)
Date: Wed Dec 10 2003 - 08:34:58 CST

Hi amber users,
I am trying to calculate RESP charges for a coordination system which
consists of a metal ion and several residue fragments. I used antechamber in
AMBER7.0 to perform this job. After the esp charge calculation with
Gaussian98, I typed the command: antechamber -i g98.log -fi gout -o
resp.prepi -fo prepi -c resp -s 2 -nc 2. Then I checked the resp charges in
th efile resp.prepi and found the charges for the residue fragments are all
zero. I guess this easy way to calculate RESP charges doesn't work for the
fragments. What should I do? Do I need to go the traditional way?
Any suggestions are highly appreciated.

Best wishes,

Youyi Peng

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