resp charges: ccl4 jag vs. g98

From: jim caldwell <>
Date: Wed 27 Jun 2001 15:51:49 -0700 (PDT)


Now I understand your problem. Tho I don't have a solution.

I setup and ran CCL4 with G98 and Jaguar here and I get the
same odd results you got (Jaguar charges about 10% of G98 charges).

I then setup and ran Water with the same protocol and got
basically the same charges from each program's esp files.

Since we have run quite a few calcs (using H,C,N,O only) with both
g98 and jaguar and not noticed any big difference, there is most
likely something wrong with CL.

You need to contact the vendor with this problem as someone is going
to need to look at the source code to figure this out.


James W. Caldwell (voice) 415-476-8603
Department of Pharmaceutical Chemistry (fax) 415-502-1411
Mail Stop 0446 (email)
513 Parnassus Avenue
University of California
San Francisco, CA 94143-0446
Received on Wed Jun 27 2001 - 15:51:49 PDT
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