AMBER Archive (2002)

Subject: RESP on Deoxy-ADE

From: Qing Zhang (qingzhang_nyu_at_yahoo.com)
Date: Tue Apr 23 2002 - 20:34:23 CDT

Dear AMBER users:

I'm using RESP (in AMBER 6) to produce partial charges
for a carcinogen-modified Deoxy-ADE. To make sure my
method was right, I first tried to reproduce the
partial charges for regular Deoxy-ADE (at middle),
following the method described in Cieplak et al, J.
Comp. Chem, 16:1357 (1995).

The result shows the partial charges on the nucleoside
part are very close to those in standard AMBER force
field. However, the partial charges on the phosphate
group are P=1.3300, O1P=O2P=-0.8573, which is a little
bit far away from standard values: P=1.1659,
O1P=O2P=-0.7761. Can anyone figure out why?

The phosphate group partial charges are only
calculated in the first stage and are kept unchanged
in the second stage. ESP is calculated using Gaussian
98.

Thanks a lot,

Qing

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