<br clear="all">Dear experts,<br><br>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). <br>
<br>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? <br>
<br>2- I have switched off electrostatics so I am using<br><br>free_energy = yes<br>init_lambda = 0 <br>delta_lambda = 0<br>sc_alpha = 0.5<br>sc-power = 1<br>sc_sigma = 0.3<br>
couple-lambda0 = vdw<br>couple-lambda1 = none<br>couple-intramol = no<br><br>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 +).<br>
<br>Please let me know your comments/point of view about the system and setting I am using.<br><br>Thanks<br>Moeed<br>