Dear All I want to simulate a boxfilledwater that includes 10 sodium ion and 9 chloride ion . a chlorine fixed placein center of box simulation to see how it affects the distribution ions . Two graphs were obtained for the distribution of ions than to Cl fix (chlorine fixin center of box) Question :Do not very highPeak chart in rdf sodiumthan to Cl fix?
The total electrical charge = 10 + (-10) = 0 Box : 2.65 *2.65 *2.65 nm force field : AMBER99SB-ILDN Number of Na : 10 Number of Cl : 9 Number of Cl fix : 1 Time simulation : 4 ns Water : TIP3P Kind Regard saeed.akbarshahi
<<attachment: RDF Cl around Cl fix.png>>
<<attachment: RDF Na around Cl fix.png>>
minim_E.mdp
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nvt.mdp
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