AMBER Archive (2004)

Subject: Re: AMBER:

From: Jiten (jiten_at_postech.ac.kr)
Date: Mon Mar 01 2004 - 18:14:13 CST

Hello,

Could you please tell me tittle more about on how I cca do "refit using the
approach
that takes into account self polarization of the molecule" Is it to be done
after the RESP charge calculation and which program do I need to use this
purpose.

Thanking you,

JIten
----- Original Message -----
From: "Piotr Cieplak" <cieplak_at_cgl.ucsf.edu>
To: <amber_at_scripps.edu>
Sent: Tuesday, March 02, 2004 2:38 AM
Subject: Re: AMBER:

> none of those charges ( hf/6-31G* or b3lyp/6-31G* derived RESP) are
suitable for using
> with polarization. Thye should be derived using more "in vacuo" situation
> (e.g. large basis set) and they should be refitted using the approach
> that takes into account self polarization of the molecule.
> Best
> Piotr
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