inputformat
'Towhee'
random_number_generator
'DX-1597-2-7'
random_seed
1302002
random_allow_restart
T
ensemble
'nvt '
temperature
300.00000000000000
nmolty
1
nmolectyp
1
numboxes
1
stepstyle
'cycles '
nstep
0
printfreq
100
blocksize
200
moviefreq
100
backupfreq
100
restartfreq
0
runoutput
'full '
pdb_output_freq
0
loutdft
F
loutlammps
T
loutdlpoly
F
pressurefreq
10
trmaxdispfreq
100
volmaxdispfreq
100
chempotperstep
0
potentialstyle
'internal '
ffnumber
1
ff_filename
towhee_ff
classical_potential
'9-6 '
classical_mixrule
'Sixth Power '
lshift
F
ltailc
F
rmin
0.0000000000000000
rcut
40.000000000000000
rcutin
40.000000000000000
electrostatic_form
'coulomb '
coulombstyle
'ewald_fixed_kmax '
kalp
5.5999999999999996
kmax
5
dielect
1.0000000000000000
max_bond_length
3.0000000000000000
nfield
0
solvation_style
'none '
linit
T
initboxtype
'dimensions '
initstyle
'coords '
initlattice
'none '
initmol
1
inix iniy iniz
1 1 1
hmatrix
80.000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 80.000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 80.000000000000000
pm1boxcbswap
0.0000
pm1cbswmt
1.0000
pmavb1
0.0000
pmavb1in
0.5000
pmavb1mt
1.0000
pmavb1ct
1.0000
avb1rad
0.1000
pmavb2
0.0000
pmavb2in
0.5000
pmavb2mt
1.0000
pmavb2ct
1.0000
avb2rad
0.1000
pmavb3
0.0000
pmavb3mt
1.0000
pmavb3ct
1.0000
avb3rad
0.1000
pmcb
0.0000
pmcbmt
1.0000
pmall
0.0000
pmback
0.0000
pmbkmt
1.0000
pmcbside
0.0000
pmcbsidemt
1.0000
pmpivot
0.0000
pmpivmt
1.0000
pmconrot
0.0000
pmcrmt
1.0000
pmcrback
0.0000
pmcrbmt
1.0000
pmplane
0.0000
pmplanebox
1.0000
planewidth
1.0000
pmrow
0.0000
pmrowbox
1.0000
rowwidth
1.0000
pmtraat
0.0000
pmtamt
1.0000
rmtraa
0.5000
tatraa
0.5000
pmcomposite
0.0000
pmcomt
1.0000
rmcomtra
0.5000
rmcomrot
0.5000
pmtracm
0.0000
pmtcmt
1.0000
rmtrac
0.5000
tatrac
0.5000
pmrotate
1.0000
pmromt
1.0000
rmrot
0.5000
tarot
0.5000
cbmc_formulation
'Martin and Frischknecht 2006 '
cbmc_setting_style
'Martin and Frischknecht '
input_style
explicit
nunit
23
nmaxcbmc
23
lpdbnames
F
unit ntype qqatom
1 1 -4.49999999999999983E-002
vibration
4
2 1
3 2
4 2
5 2
bending
3
2 6 3 1
2 7 4 1
2 8 5 1
torsion
5
2 7 9 4
2 7 10 4
2 8 11 7
2 8 12 7
2 8 13 8
angle-angle
9
4 3 2 10
3 4 2 11
2 3 4 12
5 3 2 10
3 5 2 11
2 3 5 12
5 4 2 10
4 5 2 11
2 4 5 12
improper torsion
0
unit ntype qqatom
2 3 -7.79999999999999999E-002
vibration
4
1 1
6 3
7 4
8 5
bending
8
1 3 1 -1
1 4 1 -1
1 5 1 -1
7 9 9 1
7 10 9 1
8 11 7 1
8 12 7 1
8 13 11 1
torsion
2
8 13 14 13
8 13 15 13
angle-angle
12
6 1 7 16
1 6 7 17
7 1 6 18
8 1 6 19
1 8 6 20
6 1 8 21
8 1 7 22
1 8 7 23
7 1 8 24
6 8 7 25
8 6 7 26
7 8 6 27
improper torsion
0
unit ntype qqatom
3 2 0.28000000000000003
vibration
1
1 2
bending
3
1 2 1 1
1 4 2 1
1 5 2 1
torsion
3
1 2 6 1
1 2 7 2
1 2 8 3
angle-angle
0
improper torsion
0
unit ntype qqatom
4 2 0.28000000000000003
vibration
1
1 2
bending
3
1 2 1 1
1 3 2 -1
1 5 2 1
torsion
3
1 2 6 1
1 2 7 2
1 2 8 3
angle-angle
0
improper torsion
0
unit ntype qqatom
5 2 0.28000000000000003
vibration
1
1 2
bending
3
1 2 1 1
1 3 2 -1
1 4 2 -1
torsion
3
1 2 6 1
1 2 7 2
1 2 8 3
angle-angle
0
improper torsion
0
unit ntype qqatom
6 4 5.29999999999999985E-002
vibration
1
2 3
bending
3
2 1 3 -1
2 7 6 1
2 8 7 -1
torsion
8
2 1 3 -1
2 1 4 -1
2 1 5 -1
2 7 9 5
2 7 10 5
2 8 11 9
2 8 12 9
2 8 13 10
angle-angle
0
improper torsion
0
unit ntype qqatom
7 5 0.29740000000000000
vibration
3
2 4
9 6
10 6
bending
3
2 1 4 -1
2 6 6 -1
2 8 8 -1
torsion
6
2 1 3 -2
2 1 4 -2
2 1 5 -2
2 8 11 -11
2 8 12 -11
2 8 13 12
angle-angle
0
improper torsion
1
2 9 10 1
unit ntype qqatom
8 3 -0.10600000000000000
vibration
4
2 5
11 3
12 3
13 7
bending
5
2 1 5 -1
2 6 7 1
2 7 8 1
13 14 14 1
13 15 14 1
torsion
9
2 1 3 -3
2 1 4 -3
2 1 5 -3
2 7 9 6
2 7 10 6
13 14 16 15
13 14 17 16
13 15 18 16
13 15 19 15
angle-angle
12
11 2 12 28
2 11 12 29
12 2 11 30
11 2 13 31
2 11 13 32
13 2 11 33
12 2 13 31
2 12 13 32
13 2 12 33
12 11 13 34
11 12 13 35
13 11 12 36
improper torsion
0
unit ntype qqatom
9 6 -0.53369999999999995
vibration
1
7 6
bending
2
7 2 9 -1
7 10 10 1
torsion
3
7 2 1 -4
7 2 6 -5
7 2 8 -6
angle-angle
0
improper torsion
0
unit ntype qqatom
10 6 -0.53369999999999995
vibration
1
7 6
bending
2
7 2 9 -1
7 9 10 -1
torsion
3
7 2 1 -4
7 2 6 -5
7 2 8 -6
angle-angle
0
improper torsion
0
unit ntype qqatom
11 4 5.29999999999999985E-002
vibration
1
8 3
bending
3
8 2 7 -1
8 12 12 1
8 13 13 1
torsion
5
8 2 1 -7
8 2 6 -9
8 2 7 11
8 13 14 14
8 13 15 14
angle-angle
0
improper torsion
0
unit ntype qqatom
12 4 5.29999999999999985E-002
vibration
1
8 3
bending
3
8 2 7 -1
8 11 12 -1
8 13 13 1
torsion
5
8 2 1 -7
8 2 6 -9
8 2 7 11
8 13 14 14
8 13 15 14
angle-angle
0
improper torsion
0
unit ntype qqatom
13 7 0.0000000000000000
vibration
3
8 7
14 8
15 8
bending
7
8 2 11 -1
8 11 13 -1
8 12 13 -1
14 16 16 -1
14 17 15 1
15 18 15 -1
15 19 16 -1
torsion
7
8 2 1 -8
8 2 6 -10
8 2 7 -12
14 17 20 -17
14 17 21 18
15 18 21 -18
15 18 22 -17
angle-angle
3
14 8 15 4
8 14 15 5
15 8 14 6
improper torsion
1
8 14 15 2
unit ntype qqatom
14 7 -0.13053000000000001
vibration
3
13 8
16 9
17 8
bending
4
13 8 14 -1
13 15 15 1
17 20 16 -1
17 21 15 1
torsion
7
13 8 2 -13
13 8 11 -14
13 8 12 -14
13 15 18 18
13 15 19 -17
17 21 23 -17
17 21 18 18
angle-angle
3
13 16 17 7
16 13 17 8
17 16 13 9
improper torsion
1
16 13 17 3
unit ntype qqatom
15 7 -0.13053000000000001
vibration
3
13 8
18 8
19 9
bending
4
13 8 14 -1
13 14 15 -1
18 21 15 -1
18 22 16 -1
torsion
7
13 8 2 -13
13 8 11 -14
13 8 12 -14
13 14 16 -17
13 14 17 18
18 21 17 -18
18 21 23 -17
angle-angle
3
18 19 13 7
19 18 13 8
13 19 18 9
improper torsion
1
19 18 13 3
unit ntype qqatom
16 4 0.13053000000000001
vibration
1
14 9
bending
2
14 13 16 1
14 17 16 1
torsion
4
14 13 8 -15
14 13 15 17
14 17 20 19
14 17 21 17
angle-angle
0
improper torsion
0
unit ntype qqatom
17 7 -0.13053000000000001
vibration
3
14 8
20 9
21 8
bending
4
14 13 15 -1
14 16 16 -1
21 23 16 -1
21 18 15 1
torsion
4
14 13 8 -16
14 13 15 -18
21 18 22 -17
21 18 15 18
angle-angle
3
14 20 21 7
20 14 21 8
21 20 14 9
improper torsion
1
20 14 21 3
unit ntype qqatom
18 7 -0.13053000000000001
vibration
3
21 8
22 9
15 8
bending
4
21 17 15 -1
21 23 16 -1
15 19 16 -1
15 13 15 1
torsion
4
15 13 8 -16
15 13 14 -18
21 17 14 -18
21 17 20 -17
angle-angle
3
21 22 15 7
22 21 15 8
15 22 21 9
improper torsion
1
22 21 15 3
unit ntype qqatom
19 4 0.13053000000000001
vibration
1
15 9
bending
2
15 18 16 1
15 13 16 1
torsion
4
15 13 8 -15
15 13 14 17
15 18 21 17
15 18 22 -19
angle-angle
0
improper torsion
0
unit ntype qqatom
20 4 0.13053000000000001
vibration
1
17 9
bending
2
17 14 16 1
17 21 16 1
torsion
4
17 14 13 17
17 14 16 -19
17 21 23 19
17 21 18 17
angle-angle
0
improper torsion
0
unit ntype qqatom
21 7 -0.13053000000000001
vibration
3
17 8
23 9
18 8
bending
4
17 14 15 -1
17 20 16 -1
18 22 16 -1
18 15 15 1
torsion
4
17 14 13 -18
17 14 16 -17
18 15 19 -17
18 15 13 18
angle-angle
3
17 23 18 7
23 17 18 8
18 23 17 9
improper torsion
1
23 17 18 3
unit ntype qqatom
22 4 0.13053000000000001
vibration
1
18 9
bending
2
18 21 16 1
18 15 16 1
torsion
4
18 21 17 17
18 21 23 -19
18 15 19 19
18 15 13 17
angle-angle
0
improper torsion
0
unit ntype qqatom
23 4 0.13053000000000001
vibration
1
21 9
bending
2
21 17 16 1
21 18 16 1
torsion
4
21 17 14 17
21 17 20 -19
21 18 22 19
21 18 15 17
angle-angle
0
improper torsion
0
