VMD-L Mailing List

From: Jan Saam (saam_at_charite.de)
Date: Fri Nov 07 2003 - 06:05:15 CST

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