Re: [AMBER] Charge method

From: Dr. Vitaly V. Chaban <vvchaban.gmail.com>
Date: Tue, 15 Nov 2011 17:17:21 -0500

RESP is more serious method...

If you have delocalized charge density, it is expected to fail.

-- 
Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept.
Univ. Rochester, Rochester, New York 14627-0216
THE UNITED STATES OF AMERICA
On Tue, Nov 15, 2011 at 3:27 PM, Changwoo Do <dokira.gmail.com> wrote:
> Hi all,
>
> If I use QEq method for charge calculation for my polymer and run
> MD-simulation, would it be wrong? or would it be compeletely different
> from the RESP charge method?
>
> Thank you
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Received on Tue Nov 15 2011 - 14:30:02 PST