Chemistry Reference
In-Depth Information
AMBER
CHARMM
GROMOS
OPLS
3
30
MOH + HOH
Ben + MOH
2
20
1
10
0
0
-10
-1
2
0
0
-1
-2
0
0
-2
-4
-1
-6
-8
-2
-10
0
0.2
0.4
0.6
0.8
1
0
0.2
0.4
0.6
0.8
1
x
MOH
x
Ben
200
4
NMA + HOH
Gly + HOH
150
2
100
50
0
0
-50
-2
40
6
30
4
20
2
10
0
0
-10
-2
-10
0
-100
-20
-200
-30
0
0.2
0.4
0.6
0.8
1
0
1
2
3
x
NMA
m
Gly
FIGURE 5.1
Comparisons of the excess coordination numbers for mixtures of methanol
+ water, benzene + methanol,
N
-methylacetamide + water, and zwitterionic glycine + water
using four commonly used biomolecular force fields. Error bars are not shown for clarity (see
Figure 5.2 for typical values). Please note the different
y
-axis scales. The GROMOS NMA +
HOH points were calculated using unconverged RDFs.
