Hi Robert,
Thanks for your quick thought. We have indeed considered this
situation and have designed a rather "sophisticated" system to deal
with it. In fact, after we receive the routine, we need to add a
wrapper around it to take care of the situation. To get more
detailed information about the design and logic of PESLIB, I invite
you to visit the website http://p150.chem.nyu.edu/peslib which gives
explanation to our design logic as well as instructions on how to make
PESLIB. I would again appreciate your comments and suggestions.
With best wishes,
John Zhang
----------------------------------------------------------
John Z.H. Zhang | Tel. 212-998-8412
Professor of Chemistry | Fax. 212-260-7905
Department of Chemistry | [log in to unmask]
New York University | [log in to unmask]
New York, NY 10003 | http://p150.chem.nyu.edu/
----------------------------------------------------------
On Thu, 23 Sep 1999, Robert Hinde wrote:
> > Date: Thu, 23 Sep 1999 12:09:26 -0400 (EDT)
> > Subject: Call for PES routines
> > From: John Zhang <[log in to unmask]>
>
> > I would love to hear any suggestion on this project.
>
> > Sincerely yours,
> > John Zhang
>
> Nice project! I can't wait to make use of it... But may I add
> a comment? Many PES subroutines read some kind of data file with
> constants and/or parameters, so does it make sense to have a modified
> calling interface such as:
>
> call pesroutine(r12,r13,r23,vpot,init,fname)
>
> where init = 0 to evaluate the potential and init = 1 to initialize
> any necessary constants, etc. If init = 1, the PES subroutine is
> permitted to read data from a file, whose name is stored in the
> character variable fname.
>
> I wish I had a PES to contribute, but my work is primarily on non-
> reactive systems. Once the PES library expands to include atom +
> rigid rotor systems I will send you some recent surfaces.
>
> Best wishes,
>
> Robert Hinde
> Univ of Tennessee
>
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