AMBER Archive (2009)

Subject: Re: [AMBER] Divcon or Mopac

From: Martin Peters (martin.b.peters_at_me.com)
Date: Wed Jan 14 2009 - 03:01:12 CST

Hi,

DivCon and Mopac will give the same AM1 partial charges and so the
resulting AM1-BCC charges should be the same too. You shouldn't
need to worry about which program does the calculation.

Martin.

On Jan 13, 2009, at 11:54 PM, Cen Gao wrote:

> Dear Amber Users:
>
> I have a silly question.
> I was trying to assign AM1-BCC charges to several organic molecules
> using Antechamber. It seems that by default anthechamber will call
> mopac in the first step, if mopac exists. Otherwise it will call
> divcon. We were using a old version of amber and mopac was not
> included in the package at that time.
>
> I am wondering whether the difference between these two semi-empirical
> programs will make a huge impact to the result, and whether I should
> preferentially use one over the other especially when assigning
> AM1-BCC charges.
>
>
> Thanks
>
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