AMBER Archive (2003)

Subject: Fw: RESP charge derivation

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----- Original Message -----
From: "Piotr Cieplak" <cieplak_at_cgl.ucsf.EDU>
To: <lepsik_at_marilyn.uochb.cas.cz>
Sent: Tuesday, February 04, 2003 7:14 PM
Subject: Re: RESP charge derivation

> Yes Jim Caldwell is right. Use HF/6-31g* theory level. Thight is not that
crucial.
> Area is in A**2. The more conformations you use for the charge fitting
> the better. Usually we used two conformers. We don't recommend to use
> in the fit - conformers with high energy compared to the others, since
> they rarely are acquired in the simulations anyway.
> Best
> Piotr

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