Re: RDF calculation of crystal system

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Sat Aug 30 2014 - 01:49:16 CDT

• Next message: Siva Dasetty: "NAMD energy minimization"
• Previous message: Fatemeh Omidbeygi: "RDF calculation of crystal system"
• In reply to: Fatemeh Omidbeygi: "RDF calculation of crystal system"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

On Sat, Aug 30, 2014 at 1:41 AM, Fatemeh Omidbeygi <fomid403_at_gmail.com> wrote:
> Dear all users
>
> I'm trying to simulate CuO supercell crystal in water molecules. I have
> optimized the parameters, but when I run the simulation, radial distribution
> function (RDF) between Cu atoms and Oxygen atoms of water tends to 0.1, can
> anybody please explain this?

can *you* please first explain,
- what your question has to do with NAMD?
- and what "optimized the parameters" means (and which)?
- and how you computed the RDF?

in general, this looks more like something that you should discuss
with your adviser.

axel.

>
> Thanks
>
>

-- 
Dr. Axel Kohlmeyer  akohlmey_at_gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.

• Next message: Siva Dasetty: "NAMD energy minimization"
• Previous message: Fatemeh Omidbeygi: "RDF calculation of crystal system"
• In reply to: Fatemeh Omidbeygi: "RDF calculation of crystal system"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Wed Dec 31 2014 - 23:22:48 CST