AMBER Archive (2009)

Subject: Re: [AMBER] Any link to a major QM code?

From: Gustavo Seabra (gustavo.seabra_at_gmail.com)
Date: Mon Feb 16 2009 - 10:51:03 CST

On Mon, Feb 16, 2009 at 9:47 AM, Francesco Pietra <chiendarret_at_gmail.com> wrote:
> I sincerely apologize for my md-mm. Also, I forgot about PUPIL, which
> I heard about some time ago.

No need to apologize... PUPIL has not been advertised this much, as it
is still largely an experimental feature.

> While interfacing with Gaussian is of little interest for me, hearing
> about interfacing with nwchem and gamess is of great interest. Why not
> mpqc? It is fast. It was born parallelized. It is GNU. It is written
> in C. It is object oriented. No recent density functional and no
> excited states but supporting it by linking amber to it might break
> the ice.

Those are all very good suggestions, and some of these interfaces are
on the works as we type. However, it is important to make a
distinction here: PUPIL is *not* a specific program for interfacing
"Amber with Gaussian". It would actually be better described as an
interfacing program, to link *MM with *QM, i.e., you could use *any*
MM and *any* QM program you want. What PUPIL provides is general
interface that allow the communication of arbitrary programs with
minimal overhead.

Having said that, why Gaussian? First, all we needed was *any*
program, to show the implementation is possible. Second, we chose
Gaussian because, even though it is not known for its ability to do
anything super-fast, it does have pretty much *anything* most users
may want. It is the most used QM program out there, so we reach a
larger public by implementing the Gaussian link.

How about other programs? Notice that, the way PUPIL was designed to
work, the MM program has no idea of what's happening on the QM side.
That means that, once we have the Amber side communicating with PUPIL
properly, we can use any program on the QM side without changing the
Amber<-->PIPIL side. Currently, work in progress is focused on
improving the Gaussian interface, and developing new interfaces with
NWChem. Other programs may come in the future but it depends on
availability of time and human resources.

Our hope is that, with time, the developers (or even users) of the
other QM programs will get interested, and implement the interfaces of
their programs with PUPIL themselves. One thing users could do is to
contact the developers of those programs and suggest *them* to
implement their interfaces. You could refer them to contact us, and we
would be glad to work with them to make it as easy as possible.

Cheers,
Gustavo.

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