AMBER Archive (2008)

Subject: Re: AMBER: Antechamber/mopac am1-bcc charge

From: Junmei Wang (junmwang_at_gmail.com)
Date: Wed Jun 25 2008 - 17:44:07 CDT

I would like to recommend you to use antechamber in AmberTools. Mopac6 is
included in the package and you simply specify "-c bcc" to calculate am1-bcc
charges. For example antechamber -fi mol2 -fo mol2 -i input.mol2 -o
output.mol2 -c bcc

Best

Junmei

On Wed, Jun 25, 2008 at 5:09 PM, Dong Xu <d1xu_at_ucsd.edu> wrote:

> Hi,
>
> I downloaded and compiled antechamber-1.27 and noticed that divcon is
> replaced by mopac6. Could anyone let me know the procedure and command to
> calculate am1-bcc charges using antechamber and mopac?
>
> Thanks,
>
> -DX
>

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo_at_scripps.edu