I am trying to run simulations for single ion solvation. I was wondering if
I need to turn the flag on for NTC=NTF=2 or =1. Since the interactions
involving hydrogen atoms in the water are important for radial density map,
turning the interactions off might give me wrong results. Furthermore I was
wondering if ptraj has a provision for calculating the density of the
hydration shells. I found ways to find the number of water in the hydration
shells and also the RDFs in ptraj.
Thanks,
Sasha
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jun 16 2011 - 12:00:03 PDT
