From: Madhulika Gupta (gmadhulika1909_at_gmail.com)
Date: Fri Apr 08 2016 - 03:24:34 CDT
Hey,
I want to simulate Au(111) surface with Sulphur atom. What LJ parameters
should I use and how should I hold the Au surface fixed. Using fixAtoms
still leads to change in coordinates of Au atoms, so what else should I do?
Thanks
Madhulika
On Fri, Apr 8, 2016 at 1:25 PM, Ana Celia Vila Verde <acavilaverde_at_gmail.com
> wrote:
> Hi,
>
> Can you be more specific? In what kind of molecule or crystal will Au and
> S be used?
>
> Ana
>
>
> 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
>>
>
>
-- Madhulika Gupta Research Scholar Department of Chemistry Indian Institute of Technology, Delhi New Delhi-110016
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