Commit e2ca8973 authored by dundaryilmaz's avatar dundaryilmaz

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parent f8470192
#--------------------------------------------------------------------
#
#
#SCRIPT FILE FOR POLYBUILD
#
#
#--------------------------------------------------------------------
# FILE PREFIX FOR OUTPUT FILES
filename DCP_v3t
#--------------------------------------------------------------------
# SIMULATION BOX DIMENSIONS (ANSGTROMS)
simulation_box 70.0 70. 120
#--------------------------------------------------------------------
# BLOCK DEFINITIONS
# blocks : number of blocks
#block definition : origin of block lx ly lz unitcell buffer
# block origin block dimension unitcell file buffer size
# mos2: 6.466 5.599720
# graph: 4.275 2.49
blocks 2
0 0 0 70 70 90 2.0 void.ucell
0 0 110 70 70 10 2.0 void.ucell
#0.0 0.0 30.0 129.320 110.60 5 graphene.ucell 0.0
#--------------------------------------------------------------------
# DEFECT DEFINITIONS
#--------------------------------------------------------------------
# defects: number of defect groups
# block index defect symbol defect type number of defects def threshold
#defects 1
#1 S 1 20 10.5
#-----------------------------
# POLYMER DEFINITION
# ---------------------------------
# monomer file
opls yes
monomer 1
dcpfull.mer R
# chain_type n_chains merperchain
# amorph chain n_chain groups
amorph_chain 1
1 20 1
#1 40 1
#2 10 1
#amorph_chain 18 8
# # number of chains mpc radius
#cont_chain 615 12 59.0
#--------------------------------------------------------------------
#
#
#SCRIPT FILE FOR POLYBUILD
#
#
#--------------------------------------------------------------------
# FILE PREFIX FOR OUTPUT FILES
filename PE_v3HMW_
#--------------------------------------------------------------------
# SIMULATION BOX DIMENSIONS (ANSGTROMS)
simulation_box 70.0 70. 120
#--------------------------------------------------------------------
# BLOCK DEFINITIONS
# blocks : number of blocks
#block definition : origin of block lx ly lz unitcell buffer
# block origin block dimension unitcell file buffer size
# mos2: 6.466 5.599720
# graph: 4.275 2.49
blocks 2
0 0 0 70 70 3 2.0 void.ucell
0 0 88 70 70 32 2.0 void.ucell
#0.0 0.0 30.0 129.320 110.60 5 graphene.ucell 0.0
#--------------------------------------------------------------------
# DEFECT DEFINITIONS
#--------------------------------------------------------------------
# defects: number of defect groups
# block index defect symbol defect type number of defects def threshold
#defects 1
#1 S 1 20 10.5
#-----------------------------
# POLYMER DEFINITION
# ---------------------------------
# monomer file
opls yes
monomer 1
pe.mer
# chain_type n_chains merperchain
# amorph chain n_chain groups
amorph_chain 1
1 50 200 HMW
#1 100 100 MMW
#1 200 50 LMW
#1 170 180 HMW
#1 250 120 MMW
#1 160 180
#2 10 1
#amorph_chain 18 8
# # number of chains mpc radius
#cont_chain 615 12 59.0
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