Hi, I am trying to one functional group to another in
water using TI in Amber 8.0. There are two atoms
(hydroxide) disappearing from starting to the end. I
did two simulations with one in vacuum and the other
in water without separating vdw from charges. I got
the following data set that seems very smooth to me.
Does this seem suspicious to anyone too? Thanks.
Eric
##############data#############
Lamda DV/DL (in H2O)
0.00922 1465.4880
0.04794 1045.3797
0.11505 579.4863
0.20634 263.1613
0.31608 109.1482
0.43738 38.8319
0.56262 10.8374
0.68392 2.1202
0.79366 0.2511
0.88 0.0136
0.88495 0.0002
0.95206 0.0000
Lamda Dv/DL (in vac)
0.50000 168.3202
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Received on Wed Feb 23 2005 - 01:53:00 PST
