Re: [AMBER] Add charges to new molecule with out Gaussian package

From: Karl Kirschner <>
Date: Sat, 5 Dec 2015 15:42:07 +0100

Hi Vince,

  You could always use Antechamber to determine partial atomic charges.
Take a look at AM1-BCC in Amber's manual. You may also consider how/if you
want to validate the charge set.

  RED will also accept GAMESS out files (


On Sat, Dec 5, 2015 at 3:08 PM, V. Kumar <> wrote:

> Dear AMBER
> I have a new aliphatic organic polymer molecules and I want to build new
> force-field for a repeating block. I don't have Gaussian software and I
> have tried to used RED RESP way to add charge. Unfortunately RED RESP
> requires Gaussian output file. I wondering is there is alternative way to
> reasonably add correct charge more or less similar to RED RESP?
> thanks in advance
> Vince
> _______________________________________________
> AMBER mailing list

Karl. N. Kirschner, Ph.D.
Research Associate
Bonn-Rhein-Sieg University of Applied Sciences
Grantham-Allee 20, 54757 Sankt Augustin, Germany
AMBER mailing list
Received on Sat Dec 05 2015 - 07:00:04 PST
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