AMBER Archive (2004)

Subject: AMBER: RESP charge derivation

From: Vlad Cojocaru (Vlad.Cojocaru_at_mpi-bpc.mpg.de)
Date: Wed Aug 11 2004 - 11:10:19 CDT

Dear Amber users,
    I have derived RESP charges for some base analogues. I used a methyl
instead of sugar for the Gaussian calculations (# HF/6-31G* OPT POP=MK
IOP(6/33=2) FChk=All Iop(6/33=2)). As a control a derived charges for
methyl-G and compare them with the Amber charges for G. I got the
results below. There are some differences. The question is, given the
differences that I observed between the Amber charges of G and the
calculated charges of m-G can I rely that the my charges are good?? The
RESP was performed in 2 stages as described for Amber.

At.name At.type Amber_charge My_charge

N9 N* 0.0492 -0.004775
C8 CK 0.1374 0.042227
H8 H5 0.1640 0.178102
N7 NB -0.5709 -0.510962
C5 CB 0.1744 0.062098
C6 C 0.4770 0.570307
O6 0 -0.5597 -0.552204
N1 NA -0.4787 -0.554914
H1 H 0.3424 0.362981
C2 CA 0.7657 0.701035
N2 N2 -0.9672 -0.887247
H21 H 0.4364 0.396281
H22 H 0.4364 0.396281
N3 NC -0.6323 -0.646449
C4 CB 0.1222 0.332408

Thank you very much for any suggestions
Best wishes
vlad 

-- 
Vlad Cojocaru 
Max Planck Institute for Biophysical Chemistry 
Department: 060 
Am Fassberg 11, 37077 Goettingen, Germany 
tel: ++49-551-201.1327 
e-mail: Vlad.Cojocaru_at_mpi-bpc.mpg.de
home tel: ++49-551-9963204  

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