P3HT.martini3.ff

[ citations ]
Martini3
polyply
; ;;;;; poly(3-hexyl-thiophene) (P3HT)
;
[ moleculetype ]
; Name            nrexcl
P3HT               1
;
[ atoms ]
;  nr  type  resnr residue  atom  cgnr    charge   mass
    1   TC6    1    P3HT     S1    1        0        36
    2   TC5    1    P3HT     C2    2        0        36
    3   TC5    1    P3HT     C3    3        0        36
    4     U    1    P3HT     V4    4        0        0  
    5   SC2    1    P3HT     C5    5        0        54
    6   SC2    1    P3HT     C6    6        0        54
;
[ bonds ]
;  atoms    funct  length       force_k
    5    6    1    0.360         5000 
;
[ constraints ]
;   i    j  funct length
; thiophene
    1    2    1   0.270  {"ifndef": "FLEXIBLE"}
    1    3    1   0.270  {"ifndef": "FLEXIBLE"}
    2    3    1   0.280  {"ifndef": "FLEXIBLE"}
; thiophene-hexyl        
    3    5    1   0.285  {"ifndef": "FLEXIBLE"}
;
[ bonds ]
;   i    j  funct length
; thiophene
    1    2    1   0.270 100000  {"ifdef": "FLEXIBLE"}
    1    3    1   0.270 100000  {"ifdef": "FLEXIBLE"}
    2    3    1   0.280 100000  {"ifdef": "FLEXIBLE"}
; thiophene-hexyl               
    3    5    1   0.285 100000  {"ifdef": "FLEXIBLE"}
;
[ angles ]
;   i    j    k   funct   angle   force_k
    1    3    5    2       180      250 
    3    5    6    1       155       25 
;
[ virtual_sitesn ]
;  VS bead at the centre of geometry of the thiophene
    4    1   2   3 -- 1

[ link ]
resname "P3HT"
[ bonds ]
   V4  +V4    1    0.380        50000
[ angles ]
   C2   C3  +V4    1       160      180
   V4  +C2  +C3    1       160      180
[ dihedrals ]
;   i    j    k    l  funct  ref.angle   force_k
   S1   V4  +V4  +S1    9       0.0      1.8  1   {"version":"1"}
   S1   V4  +V4  +S1    9       0.0     -9.5  2   {"version":"2"}
[ exclusions ]
; between nearest-neighbor thiophenes 
   S1  +S1 +C2 +C3 
   C2  +S1 +C2 +C3 
   C3  +S1 +C2 +C3 
[ link ]
; for bonded potentials involving three residues
resname "P3HT"
[ angles ]
  V4  +V4 ++V4    1       158      180  {"comment": "connection i-j-k"}