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|
%VERSION VERSION_STAMP = V0001.000 DATE = 01/04/17 16:10:51
%FLAG TITLE
%FORMAT(20a4)
default_name
%FLAG POINTERS
%FORMAT(10I8)
64 2 0 0 0 0 0 0 0 0
64 64 0 0 0 0 0 0 2 0
0 0 0 0 0 0 0 1 1 0
0
%FLAG ATOM_NAME
%FORMAT(20a4)
Cl- Na+ Cl- Na+ Na+ Cl- Na+ Cl- Cl- Na+ Cl- Na+ Na+ Cl- Na+ Cl- Na+ Cl- Na+ Cl-
Cl- Na+ Cl- Na+ Na+ Cl- Na+ Cl- Cl- Na+ Cl- Na+ Cl- Na+ Cl- Na+ Na+ Cl- Na+ Cl-
Cl- Na+ Cl- Na+ Na+ Cl- Na+ Cl- Na+ Cl- Na+ Cl- Cl- Na+ Cl- Na+ Na+ Cl- Na+ Cl-
Cl- Na+ Cl- Na+
%FLAG CHARGE
%FORMAT(5E16.8)
-1.82223000E+01 1.82223000E+01 -1.82223000E+01 1.82223000E+01 1.82223000E+01
-1.82223000E+01 1.82223000E+01 -1.82223000E+01 -1.82223000E+01 1.82223000E+01
-1.82223000E+01 1.82223000E+01 1.82223000E+01 -1.82223000E+01 1.82223000E+01
-1.82223000E+01 1.82223000E+01 -1.82223000E+01 1.82223000E+01 -1.82223000E+01
-1.82223000E+01 1.82223000E+01 -1.82223000E+01 1.82223000E+01 1.82223000E+01
-1.82223000E+01 1.82223000E+01 -1.82223000E+01 -1.82223000E+01 1.82223000E+01
-1.82223000E+01 1.82223000E+01 -1.82223000E+01 1.82223000E+01 -1.82223000E+01
1.82223000E+01 1.82223000E+01 -1.82223000E+01 1.82223000E+01 -1.82223000E+01
-1.82223000E+01 1.82223000E+01 -1.82223000E+01 1.82223000E+01 1.82223000E+01
-1.82223000E+01 1.82223000E+01 -1.82223000E+01 1.82223000E+01 -1.82223000E+01
1.82223000E+01 -1.82223000E+01 -1.82223000E+01 1.82223000E+01 -1.82223000E+01
1.82223000E+01 1.82223000E+01 -1.82223000E+01 1.82223000E+01 -1.82223000E+01
-1.82223000E+01 1.82223000E+01 -1.82223000E+01 1.82223000E+01
%FLAG ATOMIC_NUMBER
%FORMAT(10I8)
17 11 17 11 11 17 11 17 17 11
17 11 11 17 11 17 11 17 11 17
17 11 17 11 11 17 11 17 17 11
17 11 17 11 17 11 11 17 11 17
17 11 17 11 11 17 11 17 11 17
11 17 17 11 17 11 11 17 11 17
17 11 17 11
%FLAG MASS
%FORMAT(5E16.8)
3.54500000E+01 2.29900000E+01 3.54500000E+01 2.29900000E+01 2.29900000E+01
3.54500000E+01 2.29900000E+01 3.54500000E+01 3.54500000E+01 2.29900000E+01
3.54500000E+01 2.29900000E+01 2.29900000E+01 3.54500000E+01 2.29900000E+01
3.54500000E+01 2.29900000E+01 3.54500000E+01 2.29900000E+01 3.54500000E+01
3.54500000E+01 2.29900000E+01 3.54500000E+01 2.29900000E+01 2.29900000E+01
3.54500000E+01 2.29900000E+01 3.54500000E+01 3.54500000E+01 2.29900000E+01
3.54500000E+01 2.29900000E+01 3.54500000E+01 2.29900000E+01 3.54500000E+01
2.29900000E+01 2.29900000E+01 3.54500000E+01 2.29900000E+01 3.54500000E+01
3.54500000E+01 2.29900000E+01 3.54500000E+01 2.29900000E+01 2.29900000E+01
3.54500000E+01 2.29900000E+01 3.54500000E+01 2.29900000E+01 3.54500000E+01
2.29900000E+01 3.54500000E+01 3.54500000E+01 2.29900000E+01 3.54500000E+01
2.29900000E+01 2.29900000E+01 3.54500000E+01 2.29900000E+01 3.54500000E+01
3.54500000E+01 2.29900000E+01 3.54500000E+01 2.29900000E+01
%FLAG ATOM_TYPE_INDEX
%FORMAT(10I8)
1 2 1 2 2 1 2 1 1 2
1 2 2 1 2 1 2 1 2 1
1 2 1 2 2 1 2 1 1 2
1 2 1 2 1 2 2 1 2 1
1 2 1 2 2 1 2 1 2 1
2 1 1 2 1 2 2 1 2 1
1 2 1 2
%FLAG NUMBER_EXCLUDED_ATOMS
%FORMAT(10I8)
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1
%FLAG NONBONDED_PARM_INDEX
%FORMAT(10I8)
1 2 2 3
%FLAG RESIDUE_LABEL
%FORMAT(20a4)
Cl- Na+ Cl- Na+ Na+ Cl- Na+ Cl- Cl- Na+ Cl- Na+ Na+ Cl- Na+ Cl- Na+ Cl- Na+ Cl-
Cl- Na+ Cl- Na+ Na+ Cl- Na+ Cl- Cl- Na+ Cl- Na+ Cl- Na+ Cl- Na+ Na+ Cl- Na+ Cl-
Cl- Na+ Cl- Na+ Na+ Cl- Na+ Cl- Na+ Cl- Na+ Cl- Cl- Na+ Cl- Na+ Na+ Cl- Na+ Cl-
Cl- Na+ Cl- Na+
%FLAG RESIDUE_POINTER
%FORMAT(10I8)
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
%FLAG BOND_FORCE_CONSTANT
%FORMAT(5E16.8)
%FLAG BOND_EQUIL_VALUE
%FORMAT(5E16.8)
%FLAG ANGLE_FORCE_CONSTANT
%FORMAT(5E16.8)
%FLAG ANGLE_EQUIL_VALUE
%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 SOLTY
%FORMAT(5E16.8)
0.00000000E+00 0.00000000E+00
%FLAG LENNARD_JONES_ACOEF
%FORMAT(5E16.8)
9.24719470E+06 6.53416059E+05 1.55205818E+04
%FLAG LENNARD_JONES_BCOEF
%FORMAT(5E16.8)
1.14737423E+03 3.81844565E+02 7.36779156E+01
%FLAG BONDS_INC_HYDROGEN
%FORMAT(10I8)
%FLAG BONDS_WITHOUT_HYDROGEN
%FORMAT(10I8)
%FLAG ANGLES_INC_HYDROGEN
%FORMAT(10I8)
%FLAG ANGLES_WITHOUT_HYDROGEN
%FORMAT(10I8)
%FLAG DIHEDRALS_INC_HYDROGEN
%FORMAT(10I8)
%FLAG DIHEDRALS_WITHOUT_HYDROGEN
%FORMAT(10I8)
%FLAG EXCLUDED_ATOMS_LIST
%FORMAT(10I8)
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0
%FLAG HBOND_ACOEF
%FORMAT(5E16.8)
%FLAG HBOND_BCOEF
%FORMAT(5E16.8)
%FLAG HBCUT
%FORMAT(5E16.8)
%FLAG AMBER_ATOM_TYPE
%FORMAT(20a4)
Cl- Na+ Cl- Na+ Na+ Cl- Na+ Cl- Cl- Na+ Cl- Na+ Na+ Cl- Na+ Cl- Na+ Cl- Na+ Cl-
Cl- Na+ Cl- Na+ Na+ Cl- Na+ Cl- Cl- Na+ Cl- Na+ Cl- Na+ Cl- Na+ Na+ Cl- Na+ Cl-
Cl- Na+ Cl- Na+ Na+ Cl- Na+ Cl- Na+ Cl- Na+ Cl- Cl- Na+ Cl- Na+ Na+ Cl- Na+ Cl-
Cl- Na+ Cl- Na+
%FLAG TREE_CHAIN_CLASSIFICATION
%FORMAT(20a4)
M M M M M M M M M M M M M M M M M M M M
M M M M M M M M M M M M M M M M M M M M
M M M M M M M M M M M M M M M M M M M M
M M M M
%FLAG JOIN_ARRAY
%FORMAT(10I8)
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0
%FLAG IROTAT
%FORMAT(10I8)
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0
%FLAG SOLVENT_POINTERS
%FORMAT(3I8)
64 64 65
%FLAG ATOMS_PER_MOLECULE
%FORMAT(10I8)
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1
%FLAG BOX_DIMENSIONS
%FORMAT(5E16.8)
9.00000000E+01 1.12800000E+01 1.12800000E+01 1.12800000E+01
%FLAG RADIUS_SET
%FORMAT(1a80)
modified Bondi radii (mbondi)
%FLAG RADII
%FORMAT(5E16.8)
1.70000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00
1.70000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00
1.70000000E+00 1.50000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00
1.70000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00
1.70000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00
1.70000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00
1.70000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00
1.50000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00
1.70000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00
1.70000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00
1.50000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00
1.50000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00
1.70000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00
%FLAG SCREEN
%FORMAT(5E16.8)
8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01
8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01
8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01
8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01
8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01
8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01
8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01
8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01
8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01
8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01
8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01
8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01
8.00000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-01
|
