From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Tue Feb 17 2009 - 14:54:51 CST
On Tue, 17 Feb 2009, S.K. Ghosh wrote:
SKG> Dear users,
SKG> I would like to know whether the following can be modelled using NAMD.
SKG> A simple alkane thiol on gold. Wish to evaluate the lateral force at which
SKG> the S atom (of the thiol) starts sliding/desorption on gold.
SKG> Can we get Sulphur-Gold potential parameters?
not for NAMD. not very soon.
please have a look at: http://dx.doi.org/10.1126/science.1158532
and the PRL on methyl thiols referencend in it.
there are people currently working on taking the results of
these - quite massive - calculations and turning them into
some analytical potential. people have done it before based
on gold clusters and a single thiol and the result was not
convincing. the resulting potential will have to be a manybody
potential, thus and i doubt that somebody would be willing to
implement it into NAMD, since there are codes around that are
more flexible (but slower!).
SKG> The system would contain 2-3 layers of gold atoms, each layer with around
SKG> 10 gold atoms. On top of gold layer around 5-6 thiols.
you need more. the adsorption of thiols on gold is quite
complicated, you'd most likely be dragging some gold atoms
around attached to the sulphur of your thiol.
SKG> Your inputs would be very much valuable and appreciated.
-- ======================================================================= Axel Kohlmeyer akohlmey_at_cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:52:22 CST