I am trying to model a complex molecule containing gold and carbon atoms and bonds (organogold). May I know whether there are any parameters which I can use to simulate these in MD (either GROMACS or LAMMPS)?
Dear Jingjie,
The simple way is to look at x-ray structures of gold derivatives that contain gold-carbon bonds. The following are publications including x-ray structures of gold compounds that you can utilize the determined Au-C bonds tfor simulation calculations:
1- Hussong, M. W., Rominger, F., Krämer, P. and Straub, B. F.: "Isolation of a Non-Heteroatom-Stabilized Gold–Carbene Complex." Angew. Chem. Int. Ed. (published online 20 June 2014), DOI: 10.1002/anie.201404032
2-http://phys.org/news/2014-07-chemists-isolating-carbon-gold-compound-amazing.html
In addition, attached please find a publication with relevant Au-C bonds:
X-Ray Structural Investigations of Gold Compounds
A COMPILATION OF REFERENCE DATA. SUPPLEMENT II.
Peter G. Jones
Hoping this will be helpful,
Rafik
You could try out the improved ReaxFF parameters by Gyun-Taeck Bae and Christine Aikens for Au–S–C–H Systems. You could also check out other work by Aikens' group on organo-gold, depending on the size of your system perhaps you may be able to model it at the DFT level?
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