1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
|
##########################################################################
# ELECTROSTATIC ENERGY FOR METHANOL -> METHOXIDE IONIZATION
##########################################################################
read
mol pqr methanol.pqr
mol pqr methoxide.pqr
end
# METHANOL SOLVATION ENERGY -- SOLVATED STATE
elec name methanol-solv
mg-manual
dime 65 65 65
nlev 4
grid 0.25 0.25 0.25
gcent mol 1
mol 1
lpbe
bcfl mdh
ion charge 1 conc 0.000 radius 2.0
ion charge -1 conc 0.000 radius 2.0
pdie 2.0
sdie 78.00
chgm spl0
srfm mol
srad 0.0
swin 0.3
sdens 10.0
temp 300.00
calcenergy total
calcforce no
write pot dx solvated-methanol-pot
write charge dx methanol-charge
write dielx dx solvated-methanol-dielx
write diely dx solvated-methanol-diely
write dielz dx solvated-methanol-dielz
write kappa dx solvated-methanol-kappa
end
# METHANOL SOLVATION ENERGY -- REFERENCE STATE
elec name methanol-ref
mg-manual
dime 65 65 65
nlev 4
grid 0.25 0.25 0.25
gcent mol 1
mol 1
lpbe
bcfl mdh
ion charge 1 conc 0.000 radius 2.0
ion charge -1 conc 0.000 radius 2.0
pdie 2.0
sdie 1.00
chgm spl0
srfm mol
srad 0.0
swin 0.3
sdens 10.0
temp 300.00
calcenergy total
calcforce no
write pot dx ref-methanol-pot
write dielx dx ref-methanol-dielx
write diely dx ref-methanol-diely
write dielz dx ref-methanol-dielz
write kappa dx ref-methanol-kappa
end
# METHOXIDE SOLVATION ENERGY -- SOLVATED STATE
elec name methoxide-solv
mg-manual
dime 65 65 65
nlev 4
grid 0.25 0.25 0.25
gcent mol 2
mol 2
lpbe
bcfl mdh
ion charge 1 conc 0.000 radius 2.0
ion charge -1 conc 0.000 radius 2.0
pdie 2.0
sdie 78.00
chgm spl0
srfm mol
srad 0.0
swin 0.3
sdens 10.0
temp 300.00
calcenergy total
calcforce no
write pot dx solvated-methoxide-pot
write charge dx methoxide-charge
write dielx dx solvated-methoxide-dielx
write diely dx solvated-methoxide-diely
write dielz dx solvated-methoxide-dielz
write kappa dx solvated-methoxide-kappa
end
# METHOXIDE SOLVATION ENERGY -- REFERENCE STATE
elec name methoxide-ref
mg-manual
dime 65 65 65
nlev 4
grid 0.25 0.25 0.25
gcent mol 2
mol 2
lpbe
bcfl mdh
ion charge 1 conc 0.000 radius 2.0
ion charge -1 conc 0.000 radius 2.0
pdie 2.0
sdie 1.0
chgm spl0
srfm mol
srad 0.0
swin 0.3
sdens 10.0
temp 300.00
calcenergy total
calcforce no
write pot dx ref-methoxide-pot
write dielx dx ref-methoxide-dielx
write diely dx ref-methoxide-diely
write dielz dx ref-methoxide-dielz
write kappa dx ref-methoxide-kappa
end
# Methanol solvation energy
print elecEnergy methanol-solv - methanol-ref end
# Methoxide solvation energy
print elecEnergy methoxide-solv - methoxide-ref end
# Solvation energy difference
print elecEnergy methoxide-solv - methoxide-ref - methanol-solv + methanol-ref end
quit
|
