Chemistry Reference
In-Depth Information
AMBER
HARMM
ROMOS
OPLS
BFF
2
20
MOH + HOH
Ben + MOH
15
1
10
5
0
0
-1
-5
1
0
0
-1
-1
0
0
-1
-2
-1
-3
-4
-2
-5
0
0.2
0.4
0.8
1
0
0.2
0.4
0.8
1
0.6
0.6
x
MOH
x
Ben
4
0
NMA + HOH
Gly + HOH
3
2
1
0
-1
-1
0
0
-1
-2
-1
0
-2
-2
-4
-3
-6
-4
-8
0
0.2
0.4
0.6
0.8
1
0
1
2
3
x
NMA
m
Gly
FIGURE 5.2
Comparisons of the excess coordination numbers for mixtures of methanol
+ water, benzene + methanol,
N
-methylacetamide + water, and zwitterionic glycine + water
using the Kirkwood-Buff force field and the biomolecular force field that best reproduced the
excess coordination numbers for each system. Please note the different
y
-axis scales. Error
bars show the estimated standard deviation obtained from five 20-nanosecond subaverages.
(See color insert.)
