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*
*go*
and
*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
