CCL: molecular mechanics and dynamics for metal-organic and
organic-organic
- From: "Egbert Zojer"
<egbert.zojer(0)tugraz.at>
- Subject: CCL: molecular mechanics and dynamics for metal-organic
and organic-organic
- Date: Mon, 5 Jan 2009 11:10:42 -0500
Sent to CCL by: "Egbert Zojer" [egbert.zojer]_[tugraz.at]
Dear all,
For the past few years, we have used density functional theory to describe the
properties of metal organic systems. These include self-assembled monolayers on
noble metals, or strong organic acceptors and donors (experiencing significant
charge transfer when bonded to the metal surface)
As a complementary approach (bearing in mind all the limitations of DFT, like
the inability to describe dispersion forces, which to our experience only partly
overcome by non-local functionals + to be able to describe much larger and more
complex systems), I would like to try out approaches based on classical force
fields (in particular MD). Unfortunately, I know not much about such force
fields apart from their "general properties".
Therefore, I would be grateful about information on force fields (+ suitable
computar codes - if possible available free of charge) with a proven
track-record in
* describing the interaction between conjugated organic molecules,
* possibly also reasonably well parametrized to describe interactions between
organic molecules and noble (or not so noble) metals in the absence of
metal-organic charge transfer.
* codes that would also allow to include charged species (if necessary to be
calculated on the DFT level.
* info on shortcomings to be expected when applying such an approach that a
person with only a rudimentary understanding of force fields might overlook.
Thanks a lot in advance,
Egbert