PTMA.martini3.ff

[ moleculetype ]
; name nexcl.
PTMA     1
 
[ atoms ]
; id  type  resnr  residu atom  cgnr  charge  mass
   1   SC3    1    PTMA   VNL    1     0.0     54
   2   SN4a   1    PTMA   EST    2     0.0     54
   3   SC3    1    PTMA    C1    3     0.0     54
   4   SC3    1    PTMA    C2    4     0.0     54
   5   SC3    1    PTMA    C3    5     0.0     54
   6   TP5    1    PTMA    N4    6     0.0     36
 
[ bonds ]
; i  j   funct   length
  1  2      1     0.262   15000 { "comment": "M3 PMMA model [10.1038/s41467-021-27627-4] shortened"}
  2  3      1     0.253   15000 { "comment": "PMMA-TEMPO connection"} 
  3  4      1     0.326   25000 { "comment": "cog (TEMPO)"}
  3  5      1     0.326   25000 { "comment": "cog (TEMPO)"}
  3  6      1     0.310  100000 {"ifdef": "FLEXIBLE", "comment": "cog (TEMPO)"} 
  4  6      1     0.238  100000 {"ifdef": "FLEXIBLE", "comment": "cog (TEMPO)"}
  5  6      1     0.238  100000 {"ifdef": "FLEXIBLE", "comment": "cog (TEMPO)"}
 
[constraints]
; i  j   funct   length
  3  6      1     0.310  {"ifndef": "FLEXIBLE", "comment": "cog (TEMPO)"} 
  4  6      1     0.238  {"ifndef": "FLEXIBLE", "comment": "cog (TEMPO)"}
  5  6      1     0.238  {"ifndef": "FLEXIBLE", "comment": "cog (TEMPO)"}
 
[ angles ]
; i  j  k  funct   length  force k
  1  2  3    2      132.9    70 { "comment": "PMMA-TEMPO connection"} 
  2  3  4    2      129.0    60 { "comment": "PMMA-TEMPO connection"} 
  2  3  5    2      121.9    95 { "comment": "PMMA-TEMPO connection"} 

[dihedrals]
; i j k l  funct  ref.angle   force_k
  3 4 5 6    2      140.00      20 { "comment": "cog (TEMPO)"}
  2 4 5 6    2      150.00      80 { "comment": "PMMA-TEMPO connection"}


[ link ]
resname "PTMA"
[ bonds ]
VNL     +VNL    1     0.315 4000  {"group": "vinyl backbone"}

[ link ]
resname "PTMA"
[ angles ]
VNL  +VNL  ++VNL   2  115  35  {"group": "vinyl backbone"}

[ link ]
resname "PTMA"
[ angles ]
EST  VNL  +VNL  2  70  20

[ citation ]
2023RAlessandri-Macromolecules
Martini3
polyply