inputformat
'Towhee'
randomseed
1302002
random_luxlevel
3
random_allow_restart
T
ensemble
'nvt'
temperature
300.0d0
nmolty
2
nmolectyp
1 1
numboxes
1
stepstyle
'cycles'
nstep
100
printfreq
10   
blocksize
20
moviefreq
100
backupfreq  
1000
runoutput
'full'
pdb_output_freq
10
loutdft 
F
loutlammps
.false.
pressurefreq
2000
trmaxdispfreq
10
volmaxdispfreq
5000
potentialstyle
'internal'
ffnumber
2
ff_filename
/usr/share/towhee/ForceFields/towhee_ff_Charmm27
/usr/share/towhee/ForceFields/towhee_ff_Aqvist
classical_potential
'Lennard-Jones'       
classical_mixrule
'Lorentz-Berthelot'
lshift
.false.
ltailc
.false.
rmin  
0.1d0 
rcut  
10.0d0
rcutin 
10.0d0 
electrostatic_form
'coulomb'
coulombstyle
'ewald_fixed_kmax'
kalp 
5.6d0
kmax
5
dielect
1.0d0
linit   
.true. 
initboxtype
'dimensions'
initstyle
'coords' 'coords'
initlattice
'none' 'none'
initmol
1 1
inix iniy iniz
3    1    1
hmatrix
100.0 0.0 0.0
0.0 100.0 0.0
0.0 0.0 100.0
pm1boxcbswap
0.0d0  
          pm1cbswmt
          0.0d0 1.0d0
pmavb1  
0.0d0   
          pmavb1in
          0.5d0
          pmavb1mt
          0.5d0 1.0d0
          pmavb1ct
          0.5d0 1.0d0
          0.5d0 1.0d0
          avb1rad
          8.0d0
pmavb2
0.0d0   
          pmavb2in
          0.5
          pmavb2mt
          0.5d0 1.0d0
          pmavb2ct
          0.5d0 1.0d0
          0.5d0 1.0d0
          avb2rad
          8.0d0
pmavb3
0.0d0   
          pmavb3mt
          0.5d0 1.0d0
          pmavb3ct
          0.5d0 1.0d0
          0.5d0 1.0d0
          avb3rad
          8.0d0
pmcb
0.0d0    
          pmcbmt
          0.0d0 1.0d0
          pmall
          0.0d0 0.0d0
pmback
0.0d0   
          pmbkmt
          0.0d0 1.0d0
pmpivot
1.0d0
          pmpivmt
          1.0d0 0.0d0
pmconrot
0.0d0
          pmcrmt
          0.0d0 1.0d0
pmcrback
0.0d0
          pmcrbmt
          0.0d0 1.0d0
pmplane
0.0d0
          pmplanebox
          1.0d0
          planewidth
          3.0d0
pmrow
0.0d0
          pmrowbox
          1.0d0
          rowwidth
          3.0d0
pmtraat 
0.21d0   
          pmtamt
          0.0d0 1.0d0
          rmtraa
          0.5d0 
          tatraa
          0.5d0
pmtracm             
0.60d0	      	
          pmtcmt
          0.66d0 1.0d0
          rmtrac
          0.5d0 
          tatrac
          0.5d0
pmrotate
1.0d0
          pmromt  
          0.0d0 1.0d0
          rmrot
          0.05d0
          tarot
          0.5d0
cbmc_formulation
'Martin and Siepmann 1999 + Martin and Thompson 2004'
cbmc_setting_style
'explicit'
cbmc_nb_one_generation
'uniform' 'uniform'
nch_nb_one
10 10
nch_nb
10 10
cbmc_dihedral_generation
'global gaussian'
sdevtor
20.0d0
nch_tor
360 1 
nch_tor_connect
360 1 
cbmc_bend_generation
'global gaussian'
sdevbena
10.0d0
sdevbenb
20.0d0
nch_bend_a
100 1 
nch_bend_b
100 1 
cbmc_bond_generation
'global gaussian'
sdevvib
0.1d0
nch_vib
100 1 
two_bond_fixed_endpoint_bias_style
'analytic Boltzmann dihedral energy sum'
three_bond_fixed_endpoint_bias_style
'analytic using max and min 2-4 distance'
#heme
input_style
'basic connectivity map'
nunit
73
nmaxcbmc
73
lpdbnames
F
forcefield
'Charmm27'
charge_assignment
'manual'
unit type qqatom
1    'FE' 0.24d0
vibration
4
6 17 25 33
improper
0
unit type qqatom
2    'CPM' -0.10d0
vibration
3
7 37 44
improper
1
7 37 44 0
unit type qqatom
3    'CPM' -0.10d0
vibration
3
10 18 45
improper
1
18 10 45 0
unit type qqatom
4    'CPM' -0.10d0
vibration
3
21 26 46
improper
1
26 21 46 0
unit type qqatom
5    'CPM' -0.10d0
vibration
3
29 34 47
improper
1
34 29 47 0
unit type qqatom
6    'NPH' -0.18d0
vibration
3
1 7 10
improper
1
7 10 1 0
unit type qqatom
7    'CPA' 0.12d0
vibration
3
2 6 8
improper
1
8 2 6 0
unit type qqatom
8    'CPB' -0.06d0
vibration
3
7 9 12
improper
1
7 9 12 0
unit type qqatom
9    'CPB' -0.06d0
vibration
3
8 10 11
improper
1
8 10 11 0
unit type qqatom
10   'CPA' 0.12d0
vibration
3
6 9 3
improper
1
9 3 6 0
unit type qqatom
11   'CT3' -0.27d0
vibration
4
9 48 49 50
improper
0
unit type qqatom
12   'CT2' -0.18d0
vibration
4
8 13 51 52
improper
0
unit type qqatom
13    'CT2' -0.28d0
vibration
4
12 14 53 54
improper
0
unit type qqatom
14    'CC' 0.62d0
vibration
3
13 15 16
improper
1
13 16 15 0
unit type qqatom
15    'OC' -0.76d0
vibration
1
14
improper
0
unit type qqatom
16    'OC' -0.76d0
vibration
1
14
improper
0
unit type qqatom
17    'NPH' -0.18d0
vibration
3
1 18 21
improper
1
18 21 1 0
unit type qqatom
18    'CPA' 0.12d0
vibration
3
17 3 19
improper
1
19 3 17 0
unit type qqatom
19    'CPB' -0.06d0
vibration
3
18 20 22
improper
1
18 20 22 0
unit type qqatom
20    'CPB' -0.06d0
vibration
3
19 21 23
improper
1
19 21 23 0
unit type qqatom
21    'CPA' 0.12d0
vibration
3
17 20 4
improper
1
20 4 17 0
unit type qqatom
22    'CT3' -0.27d0
vibration
4
19 55 56 57
improper
0
unit type qqatom
23    'C' -0.20d0
vibration
3
20 24 58
improper
1
24 20 58 0
unit type qqatom
24    'C' -0.20d0
vibration
3
23 59 60
improper
1
23 59 60 0
unit type qqatom
25    'NPH' -0.18d0
vibration
3
1 26 29
improper
1
26 29 1 0
unit type qqatom
26    'CPA' 0.12d0
vibration
3
4 25 27
improper
1
27 4 25 0
unit type qqatom
27    'CPB' -0.06d0
vibration
3
26 28 30
improper
1
26 28 30 0
unit type qqatom
28    'CPB' -0.06d0
vibration
3
27 29 31
improper
1
27 29 31 0
unit type qqatom
29    'CPA' 0.12d0
vibration
3
25 28 5
improper
1
28 5 25 0
unit type qqatom
30    'CT3' -0.27d0
vibration
4
27 61 62 63
improper
0
unit type qqatom
31    'C' -0.20d0
vibration
3
28 32 64
improper
1
32 28 64 0
unit type qqatom
32    'C' -0.20d0
vibration
3
31 65 66
improper
1
31 65 66 0
unit type qqatom
33    'NPH' -0.18d0
vibration
3
1 34 37
improper
1
34 37 1 0
unit type qqatom
34    'CPA' 0.12d0
vibration
3
33 35 5
improper
1
35 5 33 0
unit type qqatom
35    'CPB' -0.06d0
vibration
3
34 36 38
improper
1
34 36 38 0
unit type qqatom
36    'CPB' -0.06d0
vibration
3
35 37 39
improper
1
35 37 39 0
unit type qqatom
37    'CPA' 0.12d0
vibration
3
33 36 2
improper
1
36 2 33 0
unit type qqatom
38    'CT3' -0.27d0
vibration
4
35 67 68 69
improper
0
unit type qqatom
39    'CT2' -0.18d0
vibration
4
36 40 70 71
improper
0
unit type qqatom
40    'CT2' -0.28d0
vibration
4
39 41 72 73
improper
0
unit type qqatom
41    'CC' 0.62d0
vibration
3
40 42 43
improper
1
40 43 42 0
unit type qqatom
42    'OC' -0.76d0
vibration
1
41
improper
0
unit type qqatom
43    'OC' -0.76d0
vibration
1
41
improper
0
unit type qqatom
44    'HA' 0.10d0
vibration
1
2
improper
0
unit type qqatom
45    'HA' 0.10d0
vibration
1
3
improper
0
unit type qqatom
46    'HA' 0.10d0
vibration
1
4
improper
0
unit type qqatom
47    'HA' 0.10d0
vibration
1
5
improper
0
unit type qqatom
48    'HA' 0.09d0
vibration
1
11
improper
0
unit type qqatom
49    'HA' 0.09d0
vibration
1
11
improper
0
unit type qqatom
50    'HA' 0.09d0
vibration
1
11
improper
0
unit type qqatom
51    'HA' 0.09d0
vibration
1
12
improper
0
unit type qqatom
52    'HA' 0.09d0
vibration
1
12
improper
0
unit type qqatom
53    'HA' 0.09d0
vibration
1
13
improper
0
unit type qqatom
54    'HA' 0.09d0
vibration
1
13
improper
0
unit type qqatom
55    'HA' 0.09d0
vibration
1
22
improper
0
unit type qqatom
56    'HA' 0.09d0
vibration
1
22
improper
0
unit type qqatom
57    'HA' 0.09d0
vibration
1
22
improper
0
unit type qqatom
58    'HA' 0.20d0
vibration
1
23
improper
0
unit type qqatom
59    'HA' 0.10d0
vibration
1
24
improper
0
unit type qqatom
60    'HA' 0.10d0
vibration
1
24
improper
0
unit type qqatom
61    'HA' 0.09d0
vibration
1
30
improper
0
unit type qqatom
62    'HA' 0.09d0
vibration
1
30
improper
0
unit type qqatom
63    'HA' 0.09d0
vibration
1
30
improper
0
unit type qqatom
64    'HA' 0.20d0
vibration
1
31
improper
0
unit type qqatom
65    'HA' 0.10d0
vibration
1
32
improper
0
unit type qqatom
66    'HA' 0.10d0
vibration
1
32
improper
0
unit type qqatom
67    'HA' 0.09d0
vibration
1
38
improper
0
unit type qqatom
68    'HA' 0.09d0
vibration
1
38
improper
0
unit type qqatom
69    'HA' 0.09d0
vibration
1
38
improper
0
unit type qqatom
70    'HA' 0.09d0
vibration
1
39
improper
0
unit type qqatom
71    'HA' 0.09d0
vibration
1
39
improper
0
unit type qqatom
72    'HA' 0.09d0
vibration
1
40
improper
0
unit type qqatom
73    'HA' 0.09d0
vibration
1
40
improper
0
#Ca ion
input_style
'basic connectivity map'
nunit
1
nmaxcbmc
1
lpdbnames
F
forcefield
'Aqvist'
charge_assignment
'manual'
unit type qqatom
1    'Ca+2' 2.0d0
vibration
0
improper
0
