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input_file_template
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===================================================================================================
============================== INPUT FILE TEMPLATE - polybuild.sh ===============================
===================================================================================================
[Annotations]
This is a template of an input file to be processed by the shell script 'polybuild.sh'.
The microstructure is of a diblock-type copolymer system in which both blocks have a truncated
Flory size distribution of size 24 (FLORY, 1953, PEEBLES JR., 1971).
The average size of the chains is 10. The sample composition is 30% in component A, so the average
block size of component A is 3 and component B is 7.
References:
- FLORY, P. J., 1953, Principles of Polymer Chemistry, Ithaca, Cornell University Press.
- PEEBLES JR., L. H., 1971, Molecular Weight Distributions in Polymers, 1a ed.,
New York, John Wiley & Sons Inc.
[Microstructure]
A 10 B 1 4
A 10 B 10 2
A 10 B 11 1
A 10 B 13 1
A 10 B 16 1
A 10 B 18 1
A 10 B 19 1
A 10 B 2 4
A 10 B 20 1
A 10 B 3 5
A 10 B 4 4
A 10 B 5 6
A 10 B 6 3
A 10 B 7 4
A 10 B 8 1
A 10 B 9 2
A 11 B 1 3
A 11 B 10 2
A 11 B 11 2
A 11 B 13 2
A 11 B 14 1
A 11 B 16 1
A 11 B 18 1
A 11 B 2 3
A 11 B 20 1
A 11 B 3 4
A 11 B 5 2
A 11 B 6 2
A 11 B 7 2
A 11 B 9 1
A 12 B 1 2
A 12 B 10 3
A 12 B 12 1
A 12 B 15 1
A 12 B 17 1
A 12 B 2 2
A 12 B 24 1
A 12 B 3 1
A 12 B 4 2
A 12 B 5 2
A 12 B 7 1
A 12 B 8 1
A 13 B 11 1
A 13 B 13 1
A 13 B 14 1
A 13 B 2 5
A 13 B 3 1
A 13 B 5 2
A 13 B 6 1
A 14 B 1 4
A 14 B 2 1
A 14 B 22 1
A 14 B 3 1
A 14 B 9 1
A 15 B 13 1
A 15 B 3 1
A 15 B 6 1
A 15 B 8 1
A 15 B 9 1
A 16 B 18 1
A 16 B 2 1
A 16 B 23 1
A 16 B 5 1
A 17 B 3 1
A 17 B 7 1
A 18 B 1 1
A 18 B 5 1
A 19 B 1 1
A 1 B 1 208
A 1 B 10 76
A 1 B 11 55
A 1 B 12 48
A 1 B 13 47
A 1 B 14 33
A 1 B 15 35
A 1 B 16 26
A 1 B 17 19
A 1 B 18 26
A 1 B 19 21
A 1 B 2 175
A 1 B 20 17
A 1 B 21 22
A 1 B 22 15
A 1 B 23 6
A 1 B 24 7
A 1 B 3 152
A 1 B 4 126
A 1 B 5 117
A 1 B 6 90
A 1 B 7 94
A 1 B 8 76
A 1 B 9 71
A 20 B 3 1
A 2 B 1 137
A 2 B 10 38
A 2 B 11 34
A 2 B 12 28
A 2 B 13 26
A 2 B 14 26
A 2 B 15 23
A 2 B 16 21
A 2 B 17 18
A 2 B 18 13
A 2 B 19 16
A 2 B 2 111
A 2 B 20 7
A 2 B 21 5
A 2 B 22 8
A 2 B 23 5
A 2 B 24 7
A 2 B 3 111
A 2 B 4 107
A 2 B 5 64
A 2 B 6 79
A 2 B 7 61
A 2 B 8 59
A 2 B 9 37
A 3 B 1 89
A 3 B 10 23
A 3 B 11 26
A 3 B 12 24
A 3 B 13 10
A 3 B 14 21
A 3 B 15 11
A 3 B 16 15
A 3 B 17 12
A 3 B 18 7
A 3 B 19 6
A 3 B 2 78
A 3 B 20 8
A 3 B 21 10
A 3 B 22 6
A 3 B 23 6
A 3 B 24 6
A 3 B 3 65
A 3 B 4 55
A 3 B 5 50
A 3 B 6 53
A 3 B 7 45
A 3 B 8 37
A 3 B 9 31
A 4 B 1 54
A 4 B 10 18
A 4 B 11 11
A 4 B 12 14
A 4 B 13 18
A 4 B 14 2
A 4 B 15 10
A 4 B 16 6
A 4 B 17 8
A 4 B 18 7
A 4 B 19 4
A 4 B 2 49
A 4 B 20 6
A 4 B 21 4
A 4 B 22 6
A 4 B 23 7
A 4 B 24 5
A 4 B 3 40
A 4 B 4 47
A 4 B 5 57
A 4 B 6 31
A 4 B 7 15
A 4 B 8 16
A 4 B 9 28
A 5 B 1 38
A 5 B 10 11
A 5 B 11 15
A 5 B 12 11
A 5 B 13 7
A 5 B 14 11
A 5 B 15 4
A 5 B 16 6
A 5 B 17 7
A 5 B 18 2
A 5 B 19 4
A 5 B 2 36
A 5 B 20 6
A 5 B 23 6
A 5 B 3 26
A 5 B 4 26
A 5 B 5 18
A 5 B 6 19
A 5 B 7 27
A 5 B 8 14
A 5 B 9 15
A 6 B 1 31
A 6 B 10 3
A 6 B 11 6
A 6 B 12 7
A 6 B 13 5
A 6 B 14 4
A 6 B 15 9
A 6 B 16 3
A 6 B 17 4
A 6 B 18 3
A 6 B 19 2
A 6 B 2 31
A 6 B 20 2
A 6 B 24 1
A 6 B 3 25
A 6 B 4 12
A 6 B 5 15
A 6 B 6 14
A 6 B 7 11
A 6 B 8 10
A 6 B 9 8
A 7 B 1 19
A 7 B 10 2
A 7 B 11 4
A 7 B 12 3
A 7 B 13 2
A 7 B 14 4
A 7 B 15 2
A 7 B 16 2
A 7 B 17 1
A 7 B 18 1
A 7 B 19 2
A 7 B 2 17
A 7 B 20 1
A 7 B 3 13
A 7 B 4 14
A 7 B 5 15
A 7 B 6 11
A 7 B 7 9
A 7 B 8 9
A 7 B 9 6
A 8 B 1 13
A 8 B 10 1
A 8 B 11 3
A 8 B 12 3
A 8 B 13 1
A 8 B 14 4
A 8 B 16 2
A 8 B 17 1
A 8 B 2 14
A 8 B 21 2
A 8 B 22 1
A 8 B 23 1
A 8 B 24 1
A 8 B 3 9
A 8 B 4 7
A 8 B 5 6
A 8 B 6 4
A 8 B 7 2
A 8 B 8 11
A 8 B 9 6
A 9 B 1 5
A 9 B 10 5
A 9 B 11 3
A 9 B 12 2
A 9 B 14 1
A 9 B 17 1
A 9 B 18 1
A 9 B 2 6
A 9 B 23 1
A 9 B 24 1
A 9 B 3 10
A 9 B 4 9
A 9 B 5 1
A 9 B 6 5
A 9 B 7 2
A 9 B 8 5
A 9 B 9 3
B 13 2
B 3 1
B 5 1
[ List of components and their masses ]
1 A 1.0
2 B 1.0
[ Definition of system parameters to be packed ]
ro = 3 # numeric density of simulation box
lx = 25 # x-dimension of simulation box
ly = 25 # y-dimension of simulation box
lz = 25 # z-dimension of simulation box
r_bond = 0.4 # initial distance between bonded atoms
k_spring = 2.0 # elastic constant of chemical bonding potential
xeq_spring = 0.0 # equilibrium distance of chemical bonding potential
[ Setting Playmol Parameters for Packing ]
seed = 54389 # seed for Playmol random number generator
tol = 0.40 # tolerance on distance between molecules
retry_value = 0.95 # multiplicative factor for tolerance