1##########################################################################
2### PROTEIN KINASE BINDING ENERGY -- VAN DER WAALS SURFACE
3### $Id$
4###
5### Please see APBS documentation (http://apbs.sourceforge.net/doc/) for
6### syntax help.
7##########################################################################
8
9read
10    mol pqr bx6_7_lig_apbs.pqr
11    mol pqr bx6_7_apo_apbs.pqr
12    mol pqr bx6_7_bin_apbs.pqr
13end
14
15# LIGAND ENERGY (FOCUSING)
16elec name lig-coarse
17    mg-manual
18    dime 97 97 97
19    glen 70 70 70
20    gcent mol 3
21    mol 1
22    lpbe
23    bcfl sdh
24    ion charge 1 conc 0.000 radius 2.0
25    ion charge -1 conc 0.000 radius 2.0
26    pdie 2.0
27    sdie 78.00
28    chgm spl0
29    srfm smol
30    srad 0.0
31    swin 0.3
32    sdens 10.0
33    temp 298.15
34    calcenergy total
35    calcforce no
36end
37elec name lig-fine
38    mg-manual
39    dime 97 97 97
40    grid 0.25 0.25 0.25
41    gcent mol 1
42    mol 1
43    lpbe
44    bcfl focus
45    ion charge 1 conc 0.000 radius 2.0
46    ion charge -1 conc 0.000 radius 2.0
47    pdie 2.0
48    sdie 78.00
49    chgm spl0
50    srfm smol
51    srad 0.0
52    swin 0.3
53    sdens 10.0
54    temp 298.15
55    calcenergy total
56    calcforce no
57end
58
59# KINASE ENERGY (FOCUSING)
60elec name pka-coarse
61    mg-manual
62    dime 97 97 97
63    glen 70 70 70
64    gcent mol 3
65    mol 2
66    lpbe
67    bcfl sdh
68    ion charge 1 conc 0.000 radius 2.0
69    ion charge -1 conc 0.000 radius 2.0
70    pdie 2.0
71    sdie 78.00
72    chgm spl0
73    srfm smol
74    srad 0.0
75    swin 0.3
76    sdens 10.0
77    temp 298.15
78    calcenergy total
79    calcforce no
80end
81elec name pka-fine
82    mg-manual
83    dime 97 97 97
84    grid 0.25 0.25 0.25
85    gcent mol 1
86    mol 2
87    lpbe
88    bcfl focus
89    ion charge 1 conc 0.000 radius 2.0
90    ion charge -1 conc 0.000 radius 2.0
91    pdie 2.0
92    sdie 78.00
93    chgm spl0
94    srfm smol
95    srad 0.0
96    swin 0.3
97    sdens 10.0
98    temp 298.15
99    calcenergy total
100    calcforce no
101end
102
103# COMPLEX ENERGY (FOCUSING)
104elec name complex-coarse
105    mg-manual
106    dime 97 97 97
107    glen 70 70 70
108    gcent mol 3
109    mol 3
110    lpbe
111    bcfl sdh
112    ion charge 1 conc 0.000 radius 2.0
113    ion charge -1 conc 0.000 radius 2.0
114    pdie 2.0
115    sdie 78.00
116    chgm spl0
117    srfm smol
118    srad 0.0
119    swin 0.3
120    sdens 10.0
121    temp 298.15
122    calcenergy total
123    calcforce no
124end
125elec name complex-fine
126    mg-manual
127    dime 97 97 97
128    grid 0.25 0.25 0.25
129    gcent mol 1
130    mol 3
131    lpbe
132    bcfl focus
133    ion charge 1 conc 0.000 radius 2.0
134    ion charge -1 conc 0.000 radius 2.0
135    pdie 2.0
136    sdie 78.00
137    chgm spl0
138    srfm smol
139    srad 0.0
140    swin 0.3
141    sdens 10.0
142    temp 298.15
143    calcenergy total
144    calcforce no
145end
146
147print elecEnergy complex-fine - lig-fine - pka-fine end
148
149quit
150