Re: LJ Parameters for Au and S and harmonic constraints

From: Ana Celia Vila Verde (
Date: Fri Apr 08 2016 - 02:55:45 CDT


Can you be more specific? In what kind of molecule or crystal will Au
and S be used?


On 08/04/16 09:18, Madhulika Gupta wrote:
> Hello everyone,
> I need to simulate sulphur and gold in NAMD. Can someone help me with
> the LJ parameters for Au and S. I have looked up the literature and
> and no two papers use the same LJ values.
> Also if I need to hold Au fixed, I know that one method is fixedAtoms
> in NAMD and the other is using harmonic constraints.Please also let me
> know as to what to write in the .conf file to hold Au atoms fixed
> using harmonic constraints.
> Any help will be very useful to clear my confusion.
> Thanks
> Madhulika Gupta
> --
> Madhulika Gupta
> Research Scholar
> Department of Chemistry
> Indian Institute of Technology, Delhi
> New Delhi-110016

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