Dear AMBER users,
I have a silly question regarding solvation shells for nucleosides...Is it a better option to run the production simulation in the NVE ensemble rather than either NPT or NVT ensembles..?...I feel like with either NVT or NPT we are imposing some artificial constraints on the water molecules...Does any body made a careful comparison to test the best option for such purpose....???
Thanks and regards
Marawan
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Received on Tue Oct 09 2012 - 17:30:02 PDT
