File: water_2.parm7

package info (click to toggle)
cpptraj 5.1.0%2Bdfsg-4
  • links: PTS, VCS
  • area: main
  • in suites: sid, trixie
  • size: 138,900 kB
  • sloc: cpp: 145,621; ansic: 34,635; sh: 11,365; f90: 971; makefile: 770; awk: 242
file content (195 lines) | stat: -rw-r--r-- 5,102 bytes parent folder | download
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
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
%VERSION  VERSION_STAMP = V0001.000  DATE = 02/07/19  14:34:51
%FLAG CTITLE
%FORMAT(20a4)

%FLAG POINTERS
%FORMAT(10I8)
       6       2       6       0       2       0       0       0       0       0
       8       2       0       0       0       2       1       0       1       0
       0       0       0       0       0       0       0       1       3       0
       0
%FLAG FORCE_FIELD_TYPE
%FORMAT(i2,a78)
 1                                                                      CHARMM: 
%FLAG ATOM_NAME
%FORMAT(20a4)
O   H1  H2  O   H1  H2  
%FLAG CHARGE
%COMMENT Atomic charge multiplied by sqrt(332.0716D0) (CCELEC)
%FORMAT(3E24.16)
 -1.5197841748406251E+01  7.5989208742031256E+00  7.5989208742031256E+00
 -1.5197841748406251E+01  7.5989208742031256E+00  7.5989208742031256E+00
%FLAG ATOMIC_NUMBER
%FORMAT(10I8)
       8       1       1       8       1       1
%FLAG MASS
%FORMAT(5E16.8)
  1.59994000E+01  1.00800000E+00  1.00800000E+00  1.59994000E+01  1.00800000E+00
  1.00800000E+00
%FLAG ATOM_TYPE_INDEX
%FORMAT(10I8)
       1       2       2       1       2       2
%FLAG NUMBER_EXCLUDED_ATOMS
%FORMAT(10I8)
       2       1       1       2       1       1
%FLAG NONBONDED_PARM_INDEX
%FORMAT(10I8)
       1       2       2       3
%FLAG RESIDUE_LABEL
%FORMAT(20a4)
H2O H2O 
%FLAG RESIDUE_POINTER
%FORMAT(10I8)
       1       4
%FLAG BOND_FORCE_CONSTANT
%FORMAT(5E16.8)
  4.50000000E+02  0.00000000E+00
%FLAG BOND_EQUIL_VALUE
%FORMAT(5E16.8)
  9.57200000E-01  1.51390000E+00
%FLAG ANGLE_FORCE_CONSTANT
%FORMAT(5E16.8)
  5.50000000E+01
%FLAG ANGLE_EQUIL_VALUE
%FORMAT(3E25.17)
  1.82421813418447321E+00
%FLAG CHARMM_UREY_BRADLEY_COUNT
%COMMENT V(ub) = K_ub(r_ik - R_ub)**2
%COMMENT Number of Urey Bradley terms and types
%FORMAT(2I8)
       0       0
%FLAG CHARMM_UREY_BRADLEY
%COMMENT List of the two atoms and its parameter index
%COMMENT in each UB term: i,k,index
%FORMAT(10I8)

%FLAG CHARMM_UREY_BRADLEY_FORCE_CONSTANT
%COMMENT K_ub: kcal/mol/A**2
%FORMAT(5E16.8)

%FLAG CHARMM_UREY_BRADLEY_EQUIL_VALUE
%COMMENT r_ub: A
%FORMAT(5E16.8)

%FLAG DIHEDRAL_FORCE_CONSTANT
%FORMAT(5E16.8)

%FLAG DIHEDRAL_PERIODICITY
%FORMAT(5E16.8)

%FLAG DIHEDRAL_PHASE
%FORMAT(5E16.8)

%FLAG SCEE_SCALE_FACTOR
%FORMAT(5E16.8)

%FLAG SCNB_SCALE_FACTOR
%FORMAT(5E16.8)

%FLAG CHARMM_NUM_IMPROPERS
%COMMENT Number of terms contributing to the
%COMMENT quadratic four atom improper energy term:
%COMMENT V(improper) = K_psi(psi - psi_0)**2
%FORMAT(10I8)
       0
%FLAG CHARMM_IMPROPERS
%COMMENT List of the four atoms in each improper term
%COMMENT i,j,k,l,index  i,j,k,l,index
%COMMENT where index is into the following two lists:
%COMMENT CHARMM_IMPROPER_{FORCE_CONSTANT,IMPROPER_PHASE}
%FORMAT(10I8)

%FLAG CHARMM_NUM_IMPR_TYPES
%COMMENT Number of unique parameters contributing to the
%COMMENT quadratic four atom improper energy term
%FORMAT(1I8)
       0
%FLAG CHARMM_IMPROPER_FORCE_CONSTANT
%COMMENT K_psi: kcal/mole/rad**2
%FORMAT(5E16.8)

%FLAG CHARMM_IMPROPER_PHASE
%COMMENT psi: radians
%FORMAT(5E16.8)

%FLAG SOLTY
%FORMAT(5E16.8)
  0.00000000E+00
%FLAG LENNARD_JONES_ACOEF
%FORMAT(3E24.16)
  5.8192336738086038E+05  3.2790389276050450E+02  3.0882604789375229E-06
%FLAG LENNARD_JONES_BCOEF
%FORMAT(3E24.16)
  5.9501443403880171E+02  1.0474300837878934E+01  7.5381690623420230E-04
%FLAG LENNARD_JONES_14_ACOEF
%FORMAT(3E24.16)
  5.8192336738085956E+05  3.2790389276050411E+02  3.0882604789375187E-06
%FLAG LENNARD_JONES_14_BCOEF
%FORMAT(3E24.16)
  5.9501443403880126E+02  1.0474300837878927E+01  7.5381690623420186E-04
%FLAG BONDS_INC_HYDROGEN
%FORMAT(10I8)
       0       3       1       0       6       1       3       6       2       9
      12       1       9      15       1      12      15       2
%FLAG BONDS_WITHOUT_HYDROGEN
%FORMAT(10I8)

%FLAG ANGLES_INC_HYDROGEN
%FORMAT(10I8)
       3       0       6       1      12       9      15       1
%FLAG ANGLES_WITHOUT_HYDROGEN
%FORMAT(10I8)

%FLAG DIHEDRALS_INC_HYDROGEN
%FORMAT(10I8)

%FLAG DIHEDRALS_WITHOUT_HYDROGEN
%FORMAT(10I8)

%FLAG EXCLUDED_ATOMS_LIST
%FORMAT(10I8)
       2       3       3       0       5       6       6       0
%FLAG HBOND_ACOEF
%FORMAT(5E16.8)

%FLAG HBOND_BCOEF
%FORMAT(5E16.8)

%FLAG HBCUT
%FORMAT(5E16.8)

%FLAG AMBER_ATOM_TYPE
%FORMAT(20a4)
OT  HT  HT  OT  HT  HT  
%FLAG TREE_CHAIN_CLASSIFICATION
%FORMAT(20a4)
BLA BLA BLA BLA BLA BLA 
%FLAG JOIN_ARRAY
%FORMAT(10I8)
       0       0       0       0       0       0
%FLAG IROTAT
%FORMAT(10I8)
       0       0       0       0       0       0
%FLAG SOLVENT_POINTERS
%FORMAT(3I8)
       2       2       3
%FLAG ATOMS_PER_MOLECULE
%FORMAT(10I8)
       3       3
%FLAG BOX_DIMENSIONS
%FORMAT(5E16.8)
  9.00000000E+01  2.00000000E+01  2.00000000E+01  2.00000000E+01
%FLAG RADIUS_SET
%FORMAT(1a80)
modified Bondi radii (mbondi)                                                   
%FLAG RADII
%FORMAT(5E16.8)
  1.50000000E+00  8.00000000E-01  8.00000000E-01  1.50000000E+00  8.00000000E-01
  8.00000000E-01
%FLAG SCREEN
%FORMAT(5E16.8)
  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01
  8.50000000E-01
%FLAG IPOL
%FORMAT(1I8)
       0