A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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144 lines
9.9 KiB

%VERSION VERSION_STAMP = V0001.000 DATE = 06/06/22 20:34:34
%FLAG TITLE
%FORMAT(20a4)
URA
%FLAG POINTERS
%FORMAT(10I8)
8 4 4 3 6 3 10 1 0 0
26 1 3 3 1 3 4 2 4 0
0 0 0 0 0 0 0 0 8 0
0
%FLAG ATOM_NAME
%FORMAT(20a4)
C O N N1 H H1 H2 H3
%FLAG CHARGE
%FORMAT(5E16.8)
6.43247190E+00 -7.28892000E+00 -7.32536460E+00 -7.32536460E+00 3.87223875E+00
3.87223875E+00 3.87223875E+00 3.87223875E+00
%FLAG ATOMIC_NUMBER
%FORMAT(10I8)
6 8 7 7 1 1 1 1
%FLAG MASS
%FORMAT(5E16.8)
1.20100000E+01 1.60000000E+01 1.40100000E+01 1.40100000E+01 1.00800000E+00
1.00800000E+00 1.00800000E+00 1.00800000E+00
%FLAG ATOM_TYPE_INDEX
%FORMAT(10I8)
1 2 3 3 4 4 4 4
%FLAG NUMBER_EXCLUDED_ATOMS
%FORMAT(10I8)
7 6 5 4 1 1 1 1
%FLAG NONBONDED_PARM_INDEX
%FORMAT(10I8)
1 2 4 7 2 3 5 8 4 5
6 9 7 8 9 10
%FLAG RESIDUE_LABEL
%FORMAT(20a4)
URA
%FLAG RESIDUE_POINTER
%FORMAT(10I8)
1
%FLAG BOND_FORCE_CONSTANT
%FORMAT(5E16.8)
6.22900000E+02 4.00100000E+02 4.03200000E+02
%FLAG BOND_EQUIL_VALUE
%FORMAT(5E16.8)
1.22470000E+00 1.39940000E+00 1.01290000E+00
%FLAG ANGLE_FORCE_CONSTANT
%FORMAT(5E16.8)
4.76000000E+01 7.50990000E+01 7.19000000E+01 3.96000000E+01
%FLAG ANGLE_EQUIL_VALUE
%FORMAT(5E16.8)
2.05774407E+00 2.05006462E+00 1.97623716E+00 2.05861674E+00
%FLAG DIHEDRAL_FORCE_CONSTANT
%FORMAT(5E16.8)
6.50000000E-01 1.10000000E+00
%FLAG DIHEDRAL_PERIODICITY
%FORMAT(5E16.8)
2.00000000E+00 2.00000000E+00
%FLAG DIHEDRAL_PHASE
%FORMAT(5E16.8)
3.14159400E+00 3.14159400E+00
%FLAG SCEE_SCALE_FACTOR
%FORMAT(5E16.8)
1.20000000E+00 0.00000000E+00
%FLAG SCNB_SCALE_FACTOR
%FORMAT(5E16.8)
2.00000000E+00 0.00000000E+00
%FLAG SOLTY
%FORMAT(5E16.8)
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
%FLAG LENNARD_JONES_ACOEF
%FORMAT(5E16.8)
8.19971662E+05 5.74393458E+05 3.79876399E+05 8.82619071E+05 6.06829342E+05
9.44293233E+05 2.27577561E+03 1.02595236E+03 2.12601181E+03 1.39982777E-01
%FLAG LENNARD_JONES_BCOEF
%FORMAT(5E16.8)
5.31102864E+02 5.55666448E+02 5.64885984E+02 6.53361429E+02 6.77220874E+02
8.01323529E+02 1.82891803E+01 1.53505284E+01 2.09604198E+01 9.37598976E-02
%FLAG BONDS_INC_HYDROGEN
%FORMAT(10I8)
6 12 3 6 15 3 9 18 3 9
21 3
%FLAG BONDS_WITHOUT_HYDROGEN
%FORMAT(10I8)
0 3 1 0 6 2 0 9 2
%FLAG ANGLES_INC_HYDROGEN
%FORMAT(10I8)
0 6 12 1 0 6 15 1 0 9
18 1 0 9 21 1 12 6 15 4
18 9 21 4
%FLAG ANGLES_WITHOUT_HYDROGEN
%FORMAT(10I8)
3 0 6 2 3 0 9 2 6 0
9 3
%FLAG DIHEDRALS_INC_HYDROGEN
%FORMAT(10I8)
3 0 6 12 1 3 0 6 15 1
3 0 9 18 1 3 0 9 21 1
6 0 9 18 1 6 0 9 21 1
9 0 6 12 1 9 0 6 15 1
0 12 -6 -15 2 0 18 -9 -21 2
%FLAG DIHEDRALS_WITHOUT_HYDROGEN
%FORMAT(10I8)
3 0 -9 -6 2
%FLAG EXCLUDED_ATOMS_LIST
%FORMAT(10I8)
2 3 4 5 6 7 8 3 4 5
6 7 8 4 5 6 7 8 5 6
7 8 6 0 8 0
%FLAG HBOND_ACOEF
%FORMAT(5E16.8)
%FLAG HBOND_BCOEF
%FORMAT(5E16.8)
%FLAG HBCUT
%FORMAT(5E16.8)
%FLAG AMBER_ATOM_TYPE
%FORMAT(20a4)
c2 o n n hn hn hn hn
%FLAG TREE_CHAIN_CLASSIFICATION
%FORMAT(20a4)
BLA BLA BLA BLA BLA BLA BLA BLA
%FLAG JOIN_ARRAY
%FORMAT(10I8)
0 0 0 0 0 0 0 0
%FLAG IROTAT
%FORMAT(10I8)
0 0 0 0 0 0 0 0
%FLAG RADIUS_SET
%FORMAT(1a80)
modified Bondi radii (mbondi)
%FLAG RADII
%FORMAT(5E16.8)
1.70000000E+00 1.50000000E+00 1.55000000E+00 1.55000000E+00 1.30000000E+00
1.30000000E+00 1.30000000E+00 1.30000000E+00
%FLAG SCREEN
%FORMAT(5E16.8)
7.20000000E-01 8.50000000E-01 7.90000000E-01 7.90000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01
%FLAG IPOL
%FORMAT(1I8)
0