[gmx-users] Problem with RDF values

Ali Alizadeh ali.alizadehmojarad at gmail.com
Tue Feb 12 06:14:44 CET 2013

Dear All users

I am reproducing the results of a paper and simulating decane
molecules( NPT ensemble, 60 chain(C10H22) , 420

 k and 1 bar, united atom opls : Ch2 and Ch3,  xyz : pbc),

 When I represent  g(r) ch2-ch2 , ch3-ch2 , ch3-ch3, (before, I
 make an index file that include all of the ch2 in a group and all of
 the ch3 in another group)

 I take wrong results(I think) because The peaks in my figure rise
 up(to 100!) and then collapse to less than 5 ...

How can I solve it?


 Ali Alizadeh


Ali Alizadeh
University of Tehran
College of engineering(Fanni)
Department of chemical engineering
IPE (Institute of Petroleum Engineering)
M.Sc Candidate, class of 2013
B.Sc Graduate 2011(University of Tehran,Fanni)

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