VMD-L Mailing List

From: Paul Daniel Jones (pdjones_at_ucdavis.edu)
Date: Wed Apr 20 2005 - 11:00:21 CDT

Hi everyone,

Sorry for the OT post, but I thought this would be a good place to get
some information. I am looking to setup a molecular modeling station for
small molecules (mw < 1000, avg mw = 200 - 400) and need some help in
identifying good, free software (I am running Fedora Core 3). I would
like the software to be able to do conformational minimizations
(mechanics and quantum based) as well as global conformer searching
(Monte Carlo). I would also appreciate a good graphical interface. Most
of the software I have seen is for proteins etc... I have looked at
Ghemical, but it does not seem to be under active development anymore.
We don't have the $$ to buy something like MacroModel or Spartan, is
there anything that might fill our needs? (interfacing with VMD would be
particularly cool).

Thanks all for you help.

-Paul jones