LJ Parameters for Au and S and harmonic constraints

From: Madhulika Gupta (gmadhulika1909_at_gmail.com)
Date: Fri Apr 08 2016 - 02:18:29 CDT

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
Any help will be very useful to clear my confusion.

Madhulika Gupta

Madhulika Gupta
Research Scholar
Department of Chemistry
Indian Institute of Technology, Delhi
New Delhi-110016

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