1##########################################################################
2### ELECTROSTATIC ENERGY FOR METHANOL -> METHOXIDE IONIZATION
3### $Id$
4###
5### Please see APBS documentation (http://apbs.sourceforge.net/doc/) for
6### syntax help.
7##########################################################################
8
9read
10    mol pqr methanol.pqr
11    mol pqr methoxide.pqr
12end
13
14# METHANOL SOLVATION ENERGY -- SOLVATED STATE
15elec name methanol-solv
16    mg-manual
17    dime 65 65 65
18    grid 0.25 0.25 0.25
19    gcent mol 1
20    mol 1
21    lpbe
22    bcfl mdh
23    ion charge 1 conc 0.000 radius 2.0
24    ion charge -1 conc 0.000 radius 2.0
25    pdie 2.0
26    sdie 78.00
27    chgm spl0
28    srfm smol
29    srad 0.0
30    swin 0.3
31    sdens 10.0
32    temp 300.00
33    calcenergy total
34    calcforce no
35end
36
37# METHANOL SOLVATION ENERGY -- REFERENCE STATE
38elec name methanol-ref
39    mg-manual
40    dime 65 65 65
41    grid 0.25 0.25 0.25
42    gcent mol 1
43    mol 1
44    lpbe
45    bcfl mdh
46    ion charge 1 conc 0.000 radius 2.0
47    ion charge -1 conc 0.000 radius 2.0
48    pdie 2.0
49    sdie 1.00
50    chgm spl0
51    srfm smol
52    srad 0.0
53    swin 0.3
54    sdens 10.0
55    temp 300.00
56    calcenergy total
57    calcforce no
58end
59
60# METHOXIDE SOLVATION ENERGY -- SOLVATED STATE
61elec name methoxide-solv
62    mg-manual
63    dime 65 65 65
64    grid 0.25 0.25 0.25
65    gcent mol 2
66    mol 2
67    lpbe
68    bcfl mdh
69    ion charge 1 conc 0.000 radius 2.0
70    ion charge -1 conc 0.000 radius 2.0
71    pdie 2.0
72    sdie 78.00
73    chgm spl0
74    srfm smol
75    srad 0.0
76    swin 0.3
77    sdens 10.0
78    temp 300.00
79    calcenergy total
80    calcforce no
81end
82
83# METHOXIDE SOLVATION ENERGY -- REFERENCE STATE
84elec name methoxide-ref
85    mg-manual
86    dime 65 65 65
87    grid 0.25 0.25 0.25
88    gcent mol 2
89    mol 2
90    lpbe
91    bcfl mdh
92    ion charge 1 conc 0.000 radius 2.0
93    ion charge -1 conc 0.000 radius 2.0
94    pdie 2.0
95    sdie 1.0
96    chgm spl0
97    srfm smol
98    srad 0.0
99    swin 0.3
100    sdens 10.0
101    temp 300.00
102    calcenergy total
103    calcforce no
104end
105
106# Methanol solvation energy
107print elecEnergy methanol-solv - methanol-ref end
108
109# Methoxide solvation energy
110print elecEnergy methoxide-solv - methoxide-ref end
111
112# Solvation energy difference
113print elecEnergy methoxide-solv - methoxide-ref - methanol-solv + methanol-ref end
114
115quit
116