AMBER Archive (2008)

Subject: Re: AMBER: /dat/slko

From: Gustavo Seabra (gustavo.seabra_at_gmail.com)
Date: Thu May 22 2008 - 13:41:41 CDT

On Thu, May 22, 2008 at 1:48 PM, Francesco Pietra <chiendarret_at_yahoo.com> wrote:
> Hi Gustavo:
> All that you told is very interesting and useful. Thanks. However, I would like to see
> interfaces to NWChem too.

Me too :-)

Gaussian was just a "first step" much like a proof of principle, and
for that we chose Gaussian mainly for two reasons:

    1. It is the most used QM program out there
    2. It has almost any method you may want.

But we have no intention of stopping there: PUPIL is an open source
interface, and developers can (and are encouraged) to develop
interfaces with it. I had exchanged some information with Theresa
Windus, and she was looking into a NWChem interface. Also, I have
talked to Curtis Janssen (Sandia - MPQC) some time ago, but I'm not
sure how this effort is going. Our hope is that, as the users show
interest, other programmers will come with their own interface to
PUPIL.

Gustavo.
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