Subject: solvation no. from MD & MC

From: [email-masked] (Teerakiat Kerdcharoen)
Date: Wed, 23 Feb 1994 20:40:48 +0100 (NFT)

Dear computational chemists,
	I have a question about the coordination number obtained
from MD and MC simulations. Let me give an example of a cation
in hydration shell. The cation has a resident time which no water
exchange occurs within this period. Most MD simulations ( mostly
within a few picoseconds ) can give only an exact value of 
coordination number. For example, hydration number of 6 is given.
In the other hand, MC, with time-independence and truly statistically,
could probably gives the coordination number closer to the experiment
which the observation time is much more than an MD.
MC can also give percentual distribution of coordination numbers
( not exactly 6 ,i.e,  98% for 6, 1.2 % for 7 and 0.8% for 5 ). 
	Is it true ? Any comments and ideas would be greatly
appreciated.
						yours truly,
						Teerakiat
--- Teerakiat Kerdcharoen
    [email-masked]