From: Brian Radak (brian.radak.accts_at_gmail.com)
Date: Thu Feb 05 2015 - 13:44:14 CST
The shift parameter is actually a squared distance, so the default
"distance" is ~0.22 nm.
There have been very few systematic studies of softcore potential
parameters, so I think you would be hard pressed for someone to strongly
recommend a value beyond the default. In the gas phase though, I would
suspect that a softcore potential is not necessary (that is just a naive
On 02/04/2015 02:58 AM, JAVAD NOROOZI wrote:
> Hi all,
> The recommended value for the soft core parameter (Alchemy Shift
> Coeff) is 0.5nm . Does this is recommended for liquid (solution) phase
> 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/
-- Brian Radak Postdoctoral Scholar Gordon Center for Integrative Science, W323A Department of Biochemistry & Molecular Biology University of Chicago 929 E. 57th St. Chicago, IL 60637-1454 Tel: 773/834-2812 email: radak_at_uchicago.edu
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