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Forcefield files for modelling conjugated polymers using Molecular Dynamics

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Folders containing relevant files for FF development for OBT

Residue names

MONOMERS AND SMALL MOLECULES

HG = hydrogen-terminated monomer with glycol side chains
HA = hydrogen-terminated monomer with alkyl side chains
GS = tin-terminated monomer (Sn Me3 terminated) with glycol sidechains
GB = Bromine terminated monomer with glycol sidechains
AS = tin-terminated monomer (Sn Me3 terminated) with alkylated sidechains
AB = Bromine terminated monomer with alkylated sidechains
CT = Crown ether monomer with Br terminals and tri-ethelyn glycol side chains
CQ = Crown ether monomer with Br terminals and quad-ethelyn glycol side chains
TF = Tetrahydrofuran
TB = Tetraphenylborate
PC = Perchlorate
AN = Acetonitrile
CF = Chloroform
PF = Hexa fluoro phosphate
TA = TBA
GT = Triethylene oxybithiophene unit capped with thiophenes each end
GG = Four thiophenes with two triethylene glycol side chains on the same unit

OXYBITHIOPHENE UNITS

GI = glycolated sidechains, first unit
GM = glycolated sidechains, middle unit
GE = glycolated sidechains, end unit
AI = alkylated sidechains, first unit
AM = alkylated sidechains, middle unit
AE = alkylated sidechains, end unit
MI = Glycolated with methyl spacer, first unit
MM = Glycolated with methyl spacer, middle unit
ME = Glycolated with methyl spacer, end unit
EI = Glycolated with ethyl spacer, first unit
EM = Glycolated with ethyl spacer, middle unit
EE = Glycolated with ethyl spacer, end unit
PI = Glycolated with propyl spacer, first unit
PM = Glycolated with propyl spacer, first unit
PE = Glycolated with propyl spacer, first unit
BI = Glycolated with butyl spacer, first unit
BM = Glycolated with butyl spacer, middle unit
BE = Glycolated with butyl spacer, end unit
NI = Glycolated with pentyl spacer, first unit
NM = Glycolated with pentyl spacer, middle unit
NE = Glycolated with pentyl spacer, end unit
HI = Glycolated with hexyl spacer, first unit
HM = Glycolated with hexyl spacer, middle unit
HE = Glycolated with hexyl spacer, end unit

MIXED SIDECHAIN LENGTH MONOMERS

A0 = Glycolated with sidechain length 0, start unit
B0 = Glycolated with sidechain length 0, middle unit
C0 = Glycolated with sidechain length 0, last unit
B6 = Glycolated with sidechain length 6, last unit
A1 = Glycolated with sidechain length 1, start unit
B1 = Glycolated with sidechain length 1, middle unit
C1 = Glycolated with sidechain length 1, last unit
A2 = Glycolated with sidechain length 2, start unit
B2 = Glycolated with sidechain length 2, middle unit
C2 = Glycolated with sidechain length 2, last unit
A4 = Glycolated with sidechain length 4, start unit
B4 = Glycolated with sidechain length 4, middle unit
C4 = Glycolated with sidechain length 4, last unit
A5 = Glycolated with sidechain length 5, start unit
B5 = Glycolated with sidechain length 5, middle unit
C5 = Glycolated with sidechain length 5, last unit
A6 = Glycolated with sidechain length 6, start unit
B6 = Glycolated with sidechain length 6, middle unit
C6 = Glycolated with sidechain length 6, last unit

OXYBITHIOPHENES WITH BACKBONE AND SIDECHAIN SPACERS

OI = glycolated sidechains with thiophene backbone spacer, first unit
OM = glycolated sidechains with thiophene backbone spacer, middle unit
II = glycolated sidechains with thienothiophene backbone spacer, first unit
IM = glycolated sidechains with thienothiophene backbone spacer, middle unit
SI = glycolated sidechains with thiophene backbone spacer and methyl sc spacer, first unit
SM = glycolated sidechains with thiophene backbone spacer and methyl sc spacer, middle unit
TI = glycolated sidechains with thienothiophene backbone spacer and methyl sc spacer, first unit
TM = glycolated sidechains with thienothiophene backbone spacer and methyl sc spacer, middle unit
UI = glycolated sidechains with thiophene backbone spacer and ethyl sc spacer, first unit
UM = glycolated sidechains with thiophene backbone spacer and ethyl sc spacer, middle unit
VI = glycolated sidechains with thienothiophene backbone spacer and ethyl sc spacer, first unit
VM = glycolated sidechains with thienothiophene backbone spacer and ethyl sc spacer, middle unit
WI = glycolated sidechains with thiophene backbone spacer and propyl sc spacer, first unit
WM = glycolated sidechains with thiophene backbone spacer and propyl sc spacer, middle unit
XI = glycolated sidechains with thienothiophene backbone spacer and propyl sc spacer, first unit
XM = glycolated sidechains with thienothiophene backbone spacer and propyl sc spacer, middle unit
YI = glycolated sidechains with thiophene backbone spacer and butyl sc spacer, first unit
YM = glycolated sidechains with thiophene backbone spacer and butyl sc spacer, middle unit
YE = glycolated sidechains with thiophene backbone spacer and butyl sc spacer, end unit
ZI = glycolated sidechains with thienothiophene backbone spacer and butyl sc spacer, first unit
ZM = glycolated sidechains with thienothiophene backbone spacer and butyl sc spacer, middle unit
LI = glycolated sidechains with thiophene backbone spacer and pentyl sc spacer, first unit
LM = glycolated sidechains with thiophene backbone spacer and pentyl sc spacer, middle unit
CI = glycolated sidechains with thienothiophene backbone spacer and pentyl sc spacer, first unit
CM = glycolated sidechains with thienothiophene backbone spacer and pentyl sc spacer, middle unit
DI = glycolated sidechains with thiophene backbone spacer and hexyl sc spacer, first unit
DM = glycolated sidechains with thiophene backbone spacer and hexyl sc spacer, middle unit
FI = glycolated sidechains with thienothiophene backbone spacer and hexyl sc spacer, first unit
FM = glycolated sidechains with thienothiophene backbone spacer and hexyl sc spacer, middle unit

GLYCOLATED BITHIOPHENES WITH BACKBONE AND SIDECHAIN SPACERS INVERTED

M1 = Methyl end, first unit
M2 = Methyl end, middle unit
M3 = Methyl end, end unit
E1 = Ethyl end, first unit
E2 = Ethyl end, middle unit
E3 = Ethyl end, end unit
P1 = Propyl end, first unit
P2 = Propyl end, middle unit
P3 = Propyl end, end unit
U1 = Butyl end, first unit
U2 = Butyl end, middle unit
U3 = Butyl end, end unit
N1 = Pentyl end, first unit
N2 = Pentyl end, middle unit
N3 = Pentyl end, end unit
H1 = Hexyl end, first unit
H2 = Hexyl end, middle unit
H3 = Hexyl end, end unit
S1 = Heptyl end, first unit
S2 = Heptyl end, middle unit
S3 = Heptyl end, end unit
SA = Thiophene backbone spacer and methyl end, first unit
SB = Thiophene backbone spacer and methyl end, middle unit
NA = Thiophene backbone spacer and ethyl end, first unit
NB = Thiophene backbone spacer and ethyl end, middle unit
UA = Thiophene backbone spacer and propyl end, first unit
UB = Thiophene backbone spacer and propyl end, middle unit
VA = Thiophene backbone spacer and butyl end, first unit
VB = Thiophene backbone spacer and butyl end, middle unit
WA = Thiophene backbone spacer and pentyl end, first unit
WB = Thiophene backbone spacer and pentyl end, middle unit
XA = Thiophene backbone spacer and hexyl end, first unit
XB = Thiophene backbone spacer and hexyl end, middle unit
YA = Thiophene backbone spacer and heptyl end, first unit
YB = Thiophene backbone spacer and heptyl end, middle unit
ZA = Thienophene backbone spacer and methyl end, first unit
ZB = Thienophene backbone spacer and methyl end, middle unit
LA = Thienophene backbone spacer and ethyl end, first unit
LB = Thienophene backbone spacer and ethyl end, middle unit
CA = Thienophene backbone spacer and propyl end, first unit
CB = Thienophene backbone spacer and propyl end, middle unit
D1 = Thienophene backbone spacer and butyl end, first unit
DB = Thienophene backbone spacer and butyl end, middle unit
FA = Thienophene backbone spacer and pentyl end, first unit
FB = Thienophene backbone spacer and pentyl end, middle unit
OA = Thienophene backbone spacer and hexyl end, first unit
OB = Thienophene backbone spacer and hexyl end, middle unit
IA = Thienophene backbone spacer and heptyl end, first unit
IB = Thienophene backbone spacer and heptyl end, middle unit

NDI POLYMER UNITS

I1 = glycolated bithiophene first unit
I2 = glycolated bithiophene middle unit
I3 = glycolated bithiophene end unit
I4 = NDI alkylated unit middle unit
I5 = NDI glycolated unit middle unit
I6 = NDI with triethylene glycolated monomer

NDI SINGLE UNITS

I7 = NDI alkylated unit monomer with one side chain ND1 = T-aNDI-T with C12C8 sidechains ND2 = T-aNDI-T with C20 sidechains ND3 = T-gNDI-T with g7 sidechains ND4 = T-gNDI-T with g7 sidechains polaron ND5 = T-gNDI-T with g7 sidechains bipolaron ND6 = T-gNDI-T with C20 sidechains polaron ND7 = T-gNDI-T with C20 sidechains bipolaron ND8 = T-gNDI-T with C12C8 sidechains polaron ND9 = T-gNDI-T with C12C8 sidechains bipolaron NDA = T-gNDI-T with g4g4 sidechains NDB = T-gNDI-T with g3g3 sidechains

DPP AND VINYL POLYMER UNITS

D01 = DPP-TTT first unit
D02 = DPP-TTT middle unit
D03 = DPP-TTT end unit
D04 = gDPP-TTT first unit
D05 = gDPP-TTT middle unit
D06 = gDPP-TTT end unit
D07 = DPP-TTVTT first unit
D08 = DPP-TTVTT middle unit
D09 = DPP-TTVTT end unit
D10 = gDPP-TTVTT first unit
D11 = gDPP-TTVTT middle unit
D12 = gDPP-TTVTT end unit
D13 = DPPTF monomer
D14 = DPPTT monomer
D15 = DPPTN monomer

MONOMERS WITH NO PARTIAL CHARGES

GIn = glycolated sidechains, first unit
GMn = glycolated sidechains, middle unit
GEn = glycolated sidechains, end unit
AIn = alkylated sidechains, first unit
AMn = alkylated sidechains, middle unit
AEn = alkylated sidechains, end unit

pBTTT

T1 = pBTTT first unit
T2 = pBTTT middle unit
T3 = pbTTT end unit
T4 = gpBTTT first unit
T5 = gpBTTT middle unit
T6 = gpbTTT end unit
T7 = teg pgT2-TT first unit
T8 = teg pgT2-TT middle unit
T9 = teg pgT2-TT end unit \

BBL monomer units

CBM = cis perinone BBL monomer analogue TBM = trans perinone BBL monomer analogue

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Forcefield files for modelling conjugated polymers using Molecular Dynamics

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