Hi!
I think the comments below are right on the money.
I believe that a molecular modeling package powered by Python is a great idea,
particularly for those who would like to teach computational chemistry.
For example, many popular modeling packages allow the students to perform
simulations usin
Eugen Leitl writes:
> It seems to be in everyone's interest to allow easy interoperation
> between the toolkits. However, in my experience it is a frustrating and
> difficult task, even for relatively simple tasks.
True.
> I believe that a common set of core modules is required. The most
Not
Gustavo Mercier writes:
> to the chemistry of a problem. In advanced undergraduate course, an
> instructor may wish to breakthrough the "black box". The scripting
*Should* wish to do so. Understanding what one is doing is the
difference between a scientist and a lab technician.
> this effort. U
On Thursday, December 12, 2002, at 11:31 PM, Konrad Hinsen wrote:
The question is whether the will exists to do this? Many of the
toolkits
On my side, yes.
As well as on mine (PyQuante).
Rick Muller
r...@wag.caltech.edu
http://wag.caltech.edu/home/rpm
At 10:41 13/12/2002 +0100, Konrad Hinsen wrote:
Gustavo Mercier writes:
>As a suggestion, let's consider the chemistry implementation of XML --
CML. Whatever the details of the object "molecule", it >would be beneficial
to input and output to/from CML. A specification of "molecule" based on
On Friday, December 13, 2002, at 01:41 AM, Konrad Hinsen wrote:
As a suggestion, let's consider the chemistry implementation of XML
-- CML. Whatever the details of the object "molecule", it would be
beneficial to input and output to/from CML. A specification of
I don't agree. I looked at CML
> Thanks for the reminder about FSAtom. Maybe we should start a
> discussion somewhere about what needs to be included in either a common
> file format or a common interface.
That would be a good occasion to start real activity on the
FSAtom mailing list. Anyone can subscribe at
http://w
