On February 14, 2011 at 3:28 PM Moeed <lecie...@googlemail.com> wrote:
Dear experts,
I am going to do solvation FE of polymer (polyethylene) in a hydrocarbon solvent. I have prepared a system consisting of 4 polymer chains and 480 hexane molecules with the actual density of polymer solution (~ 0.5 g/cm3).
1- For such a study I dont know how many polymers I need to have in my system. If FE can be done with only one chain, am I making system bigger in vain? Does this matter affect the accuracy of results?
2- I have switched off electrostatics so I am using
free_energy = yes
init_lambda = 0
delta_lambda = 0
sc_alpha = 0.5
sc-power = 1
sc_sigma = 0.3
couple-lambda0 = vdw
couple-lambda1 = none
couple-intramol = no
In David Mobley's turorial the last three lines are not included. I wanted to know if I am to run say 10 simulations for different lambda, what purpose does the last three lines serve in 4.0.7 ? I got very close values in that tutorial without these settings. ( I know what these lines mean, just curious how these three lines affect the results in 4 X +).
Please let me know your comments/point of view about the system and setting I am using.
Thanks
Moeed
TJ Mustard
Email: musta...@onid.orst.edu
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