From: Piotr Cieplak <>
Date: Sun, 6 Mar 2005 16:20:42 -0800 (PST)

Tha main idea of RESP charge development and further
FF parametrization was based on application of HF/6-31g*
theory level. Thus, using DFT method or any other basis set
can lead to different than originally intended results.
The negative charges on hydrogens are possible, but it would be
better to know to which atom they are attached to.


The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Mon Mar 07 2005 - 00:53:00 PST
Custom Search