Thiol on gold simulation in NAMD

From: S.K. Ghosh (
Date: Tue Feb 17 2009 - 14:14:36 CST

Dear users,

I would like to know whether the following can be modelled using NAMD.

A simple alkane thiol on gold. Wish to evaluate the lateral force at which
the S atom (of the thiol) starts sliding/desorption on gold.

Can we get Sulphur-Gold potential parameters?

The system would contain 2-3 layers of gold atoms, each layer with around
10 gold atoms. On top of gold layer around 5-6 thiols.

Your inputs would be very much valuable and appreciated.


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