Dear mark, I am Typing the Literature Word, as such Although the PME is prefered way to treat Long rang electrostatic interaction it was not used Here Since the overall Charge of Solvated system Had non zero value (-12) Also counter ion usually NA+ and CL- added to Neutralize the system Would interfere the system.The Non bonded interaction were treated using a set of Cutoffs .Distance Cutoff in generating the list of pairs was set to 12.0 Amstrong . At 11 Amstrong the switching function Eliminated all the contribution to the overall energy from pairwise interactions At.10 Amstrong the smoothing function began to reduce pair's contribution
How could i implement the above protocol for my system in .mdp file I am expecting your reply. Thanks in advance
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