From: JAVAD NOROOZI (noroozijavad_at_yahoo.com)
Date: Wed Feb 04 2015 - 02:58:15 CST
The recommended value for the soft core parameter (Alchemy Shift Coeff) is 0.5nm . Does this is recommended for liquid (solution) phase simulations?
I am interested in solvation free energy in gas-like density regimes, where interatomic distances are much larger than liquid phase and shifting vdw distance might prevent proper sampling of the phase space.
I am trying to get solvation free enrgy of aromatics in super-critcal CO2, at lower densities result deviate from experiment (around 0.6 Kcal/mol), could this be atributed to soft core parameter or weak performance of the force field in gas-like densities(because most force field are parametrize to performe in liquid phase).
Chemical and Petroleum Engineering Department,Sharif University of Technology , Tehran, IRAN
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