[AMBER] help in rdf

From: Robin Jain <robinjain.chem.gmail.com>
Date: Fri, 14 Aug 2015 13:29:12 +0530

Dear all , i have simulated 128 methanol molecule in a cubic box of 20.56
ang. implies 0.787gm/cm3 system density.. Now i want to calculate pair
correlation functions b/w methanol oxygen to methanol oxygen. For this i
use following inputs

*trajin X.mdcrd*

*radial 1.dat 0.05 10 :MOH.O1 :MOH.O1 volume*


*trajin X.mdcrdradial 1.dat 0.05 10 :MOH.O1 :MOH.O1 density 0.01481035625go*

*(Density 0.01481035625 has been converted to molecule/ang.-3)*
Now after using both input i got wrong g(r) value, when i look the
literature value. so what is wrong with me, Please help me in this regard.

Robin Jain
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Received on Fri Aug 14 2015 - 01:00:03 PDT
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