VMD-L Mailing List

From: Mike McCallum (mmccallum_at_pacific.edu)
Date: Fri Nov 07 2003 - 10:45:16 CST

I think this is a fine idea! We have been forced to write a couple
modified peptide parameter/topology files, and would be willing to
share them.

Mike McCallum
UOP Chemistry
On Nov 7, 2003, at 04:05, Jan Saam wrote:

> Dear fellow NAMDers,
>
> I would like to propose a repository for parameter and topology files
> of
> non standard components. I think this would be very helpful to many MD
> people as determining your own top/par set for your molecule can be
> very
> tedious and nobody likes to reinvent the wheel.
>
> My suggestion is that the NAMD developers would maintain a little
> database into which we could post our files that also contains entries
> concerning the method how one gained the parameters (combination of
> existing params, QM simulations, etc.) and the publication that you
> would like to be cited in case somebody uses your parameters.
>
> I would post three or four molecules.
>
> What do others think about it?
>
> Jan
>
>
> Jan Saam
> Humboldt-UniversitÀt Berlin
> Medizinische FakultÀt (Charité)
> Institute for Biochemisty
> Monbijoustr. 2
> 10117 Berlin
> Germany
> phone: +49 30 450 528 449
> mail: saam_at_charite.de
>