VMD-L Mailing List

From: Jeffrey Potoff (jpotoffx_at_gmail.com)
Date: Sat Feb 09 2013 - 19:10:54 CST

On 02/09/2013 09:29 AM, Ali Alizadeh wrote:
> Dear All users
>
> I am simulating the decane molecules(C10H22, NPT Ensemble, 420 K and 1
> bar, 60 chain, Lammps). My parameters is related to a paper,
>
> When I represent g(r), I get exotic values:
>
> 1- My peaks have high values( more than 5000!, for ch2-ch2) and

That's because your g(r) includes intramolecular contributions. Your
large first peak is probably around 1.54 A, which happens to be the bond
length between carbon atoms in alkanes.

Regards,
     Jeff 

-- 
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Jeffrey J. Potoff                         jpotoff_at_wayne.edu
Associate Professor                       Wayne State University
Department of Chemical Engineering and Materials Science
5050 Anthony Wayne Dr                     Phone:(313)577-9357		
Detroit, MI 48202                         Fax:  (313)578-5815
http://potoff1.eng.wayne.edu
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