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ala2.prmtop
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ala2.prmtop
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%VERSION VERSION_STAMP = V0001.000 DATE = 02/26/18 17:16:56
%FLAG TITLE
%FORMAT(20a4)
default_name
%FLAG POINTERS
%FORMAT(10I8)
22 7 12 9 25 11 43 24 0 0
99 3 9 11 24 11 21 20 8 0
0 0 0 0 0 0 0 0 10 0
0
%FLAG ATOM_NAME
%FORMAT(20a4)
HH31CH3 HH32HH33C O N H CA HA CB HB1 HB2 HB3 C O N H CH3 HH31
HH32HH33
%FLAG CHARGE
%FORMAT(5E16.8)
2.04636429E+00 -6.67300626E+00 2.04636429E+00 2.04636429E+00 1.08823576E+01
-1.03484442E+01 -7.57501011E+00 4.95464337E+00 6.14091510E-01 1.49969529E+00
-3.32556975E+00 1.09880469E+00 1.09880469E+00 1.09880469E+00 1.08841798E+01
-1.03484442E+01 -7.57501011E+00 4.95464337E+00 -2.71512270E+00 1.77849648E+00
1.77849648E+00 1.77849648E+00
%FLAG ATOMIC_NUMBER
%FORMAT(10I8)
1 6 1 1 6 8 7 1 6 1
6 1 1 1 6 8 7 1 6 1
1 1
%FLAG MASS
%FORMAT(5E16.8)
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01
1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01
1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00
1.00800000E+00 1.00800000E+00
%FLAG ATOM_TYPE_INDEX
%FORMAT(10I8)
1 2 1 1 3 4 5 6 2 7
2 1 1 1 3 4 5 6 2 7
7 7
%FLAG NUMBER_EXCLUDED_ATOMS
%FORMAT(10I8)
6 7 4 3 7 3 10 4 10 7
6 3 2 1 7 3 5 4 3 2
1 1
%FLAG NONBONDED_PARM_INDEX
%FORMAT(10I8)
1 2 4 7 11 16 22 2 3 5
8 12 17 23 4 5 6 9 13 18
24 7 8 9 10 14 19 25 11 12
13 14 15 20 26 16 17 18 19 20
21 27 22 23 24 25 26 27 28
%FLAG RESIDUE_LABEL
%FORMAT(20a4)
ACE ALA NME
%FLAG RESIDUE_POINTER
%FORMAT(10I8)
1 7 17
%FLAG BOND_FORCE_CONSTANT
%FORMAT(5E16.8)
5.70000000E+02 4.90000000E+02 3.40000000E+02 3.17000000E+02 3.40000000E+02
3.10000000E+02 3.17000000E+02 4.34000000E+02 3.37000000E+02 3.40000000E+02
3.37000000E+02
%FLAG BOND_EQUIL_VALUE
%FORMAT(5E16.8)
1.22900000E+00 1.33500000E+00 1.09000000E+00 1.52200000E+00 1.09000000E+00
1.52600000E+00 1.52200000E+00 1.01000000E+00 1.44900000E+00 1.09000000E+00
1.44900000E+00
%FLAG ANGLE_FORCE_CONSTANT
%FORMAT(5E16.8)
8.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01
8.00000000E+01 7.00000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01
5.00000000E+01 5.00000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01
5.00000000E+01 8.00000000E+01 6.30000000E+01 3.50000000E+01 5.00000000E+01
5.00000000E+01
%FLAG ANGLE_EQUIL_VALUE
%FORMAT(5E16.8)
2.14501057E+00 2.09439600E+00 2.12755727E+00 1.91113635E+00 1.91113635E+00
2.10137732E+00 2.03505478E+00 2.12755727E+00 1.93906163E+00 1.91113635E+00
1.91113635E+00 1.91113635E+00 2.10137732E+00 2.03505478E+00 2.06018753E+00
1.91113635E+00 1.91462701E+00 1.92160833E+00 1.91113635E+00 2.06018753E+00
1.91113635E+00
%FLAG DIHEDRAL_FORCE_CONSTANT
%FORMAT(5E16.8)
2.00000000E+00 2.50000000E+00 0.00000000E+00 1.80000000E+00 8.00000000E-01
0.00000000E+00 0.00000000E+00 2.70000000E-01 4.20000000E-01 8.00000000E-01
8.00000000E-02 1.55555556E-01 2.00000000E-01 2.00000000E-01 4.00000000E-01
4.50000000E-01 1.58000000E+00 5.50000000E-01 1.05000000E+01 1.10000000E+00
%FLAG DIHEDRAL_PERIODICITY
%FORMAT(5E16.8)
1.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00
4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00
3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00
1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00
%FLAG DIHEDRAL_PHASE
%FORMAT(5E16.8)
0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00
%FLAG SCEE_SCALE_FACTOR
%FORMAT(5E16.8)
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 0.00000000E+00 0.00000000E+00
%FLAG SCNB_SCALE_FACTOR
%FORMAT(5E16.8)
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+00 0.00000000E+00
%FLAG SOLTY
%FORMAT(5E16.8)
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
%FLAG LENNARD_JONES_ACOEF
%FORMAT(5E16.8)
7.51607703E+03 9.71708117E+04 1.04308023E+06 8.61541883E+04 9.24822270E+05
8.19971662E+05 5.44261042E+04 6.47841731E+05 5.74393458E+05 3.79876399E+05
8.96776989E+04 9.95480466E+05 8.82619071E+05 6.06829342E+05 9.44293233E+05
1.07193646E+02 2.56678134E+03 2.27577561E+03 1.02595236E+03 2.12601181E+03
1.39982777E-01 4.98586848E+03 6.78771368E+04 6.01816484E+04 3.69471530E+04
6.20665997E+04 5.94667300E+01 3.25969625E+03
%FLAG LENNARD_JONES_BCOEF
%FORMAT(5E16.8)
2.17257828E+01 1.26919150E+02 6.75612247E+02 1.12529845E+02 5.99015525E+02
5.31102864E+02 1.11805549E+02 6.26720080E+02 5.55666448E+02 5.64885984E+02
1.36131731E+02 7.36907417E+02 6.53361429E+02 6.77220874E+02 8.01323529E+02
2.59456373E+00 2.06278363E+01 1.82891803E+01 1.53505284E+01 2.09604198E+01
9.37598976E-02 1.76949863E+01 1.06076943E+02 9.40505980E+01 9.21192136E+01
1.13252061E+02 1.93248820E+00 1.43076527E+01
%FLAG BONDS_INC_HYDROGEN
%FORMAT(10I8)
3 6 3 3 9 3 0 3 3 30
33 3 30 36 3 30 39 3 24 27
5 18 21 8 54 57 10 54 60 10
54 63 10 48 51 8
%FLAG BONDS_WITHOUT_HYDROGEN
%FORMAT(10I8)
12 15 1 12 18 2 3 12 4 42
45 1 42 48 2 24 30 6 24 42
7 18 24 9 48 54 11
%FLAG ANGLES_INC_HYDROGEN
%FORMAT(10I8)
12 18 21 2 9 3 12 4 6 3
9 5 6 3 12 4 0 3 6 5
0 3 9 5 0 3 12 4 42 48
51 2 36 30 39 5 33 30 36 5
33 30 39 5 27 24 30 10 27 24
42 11 24 30 33 12 24 30 36 12
24 30 39 12 21 18 24 15 18 24
27 16 60 54 63 19 57 54 60 19
57 54 63 19 51 48 54 20 48 54
57 21 48 54 60 21 48 54 63 21
%FLAG ANGLES_WITHOUT_HYDROGEN
%FORMAT(10I8)
15 12 18 1 12 18 24 3 3 12
15 6 3 12 18 7 45 42 48 1
42 48 54 8 30 24 42 9 24 42
45 13 24 42 48 14 18 24 30 17
18 24 42 18
%FLAG DIHEDRALS_INC_HYDROGEN
%FORMAT(10I8)
15 12 18 21 1 15 12 -18 21 2
12 18 24 27 3 9 3 12 15 10
9 3 -12 15 3 9 3 -12 15 11
9 3 12 18 3 6 3 12 15 10
6 3 -12 15 3 6 3 -12 15 11
6 3 12 18 3 3 12 18 21 2
0 3 12 15 10 0 3 -12 15 3
0 3 -12 15 11 0 3 12 18 3
45 42 48 51 1 45 42 -48 51 2
42 48 54 57 3 42 48 54 60 3
42 48 54 63 3 39 30 24 42 12
36 30 24 42 12 33 30 24 42 12
27 24 30 33 12 27 24 30 36 12
27 24 30 39 12 27 24 42 45 10
27 24 -42 45 3 27 24 -42 45 11
27 24 42 48 3 24 42 48 51 2
21 18 24 27 3 21 18 24 30 3
21 18 24 42 3 18 24 30 33 12
18 24 30 36 12 18 24 30 39 12
51 48 54 57 3 51 48 54 60 3
51 48 54 63 3 12 24 -18 -21 20
42 54 -48 -51 20
%FLAG DIHEDRALS_WITHOUT_HYDROGEN
%FORMAT(10I8)
15 12 18 24 2 12 18 24 30 1
12 18 -24 30 4 12 18 -24 30 5
12 18 -24 30 6 12 18 24 42 7
12 18 -24 42 8 12 18 -24 42 9
12 18 -24 42 6 3 12 18 24 2
45 42 48 54 2 30 24 42 45 3
30 24 42 48 13 30 24 -42 48 14
30 24 -42 48 15 30 24 -42 48 6
24 42 48 54 2 18 24 42 45 3
18 24 42 48 16 18 24 -42 48 17
18 24 -42 48 18 18 24 -42 48 6
3 18 -12 -15 19 24 48 -42 -45 19
%FLAG EXCLUDED_ATOMS_LIST
%FORMAT(10I8)
2 3 4 5 6 7 3 4 5 6
7 8 9 4 5 6 7 5 6 7
6 7 8 9 10 11 15 7 8 9
8 9 10 11 12 13 14 15 16 17
9 10 11 15 10 11 12 13 14 15
16 17 18 19 11 12 13 14 15 16
17 12 13 14 15 16 17 13 14 15
14 15 15 16 17 18 19 20 21 22
17 18 19 18 19 20 21 22 19 20
21 22 20 21 22 21 22 22 0
%FLAG HBOND_ACOEF
%FORMAT(5E16.8)
%FLAG HBOND_BCOEF
%FORMAT(5E16.8)
%FLAG HBCUT
%FORMAT(5E16.8)
%FLAG AMBER_ATOM_TYPE
%FORMAT(20a4)
HC CT HC HC C O N H CX H1 CT HC HC HC C O N H CT H1
H1 H1
%FLAG TREE_CHAIN_CLASSIFICATION
%FORMAT(20a4)
M M E E M E M E M E 3 E E E M E M E M E
E E
%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
%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
%FLAG RADIUS_SET
%FORMAT(1a80)
modified Bondi radii (mbondi)
%FLAG RADII
%FORMAT(5E16.8)
1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00
1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00
1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00
1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00
1.30000000E+00 1.30000000E+00
%FLAG SCREEN
%FORMAT(5E16.8)
8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01
%FLAG IPOL
%FORMAT(1I8)
0