CCL: molecular mechanics and dynamics for metal-organic and organic-organic



 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