PTMA.gbno2.ibi.ff

[ moleculetype ]
; name nexcl.
PTMA     2

[ info ] 
Nonbonded interaction potentials (and example run) can be found at: https://doi.org/10.5281/zenodo.8287521
 
[ atoms ]
; id  type  resnr  residu atom  cgnr  charge  mass
   1   VNL    1     PTMA  VNL    1     0     71.099
   2   EST    1     PTMA  EST    2     0     29.018
   3    C1    1     PTMA   C1    3     0     56.108
   4     U    1     PTMA   NN    4     0      0.000
   5     U    1     PTMA   OO    5     0      0.000
   6    C1    1     PTMA   C2    6     0     56.108 
   7    NO    1     PTMA   NO    7     0     30.006
 
[ bonds ]
; i  j   funct   length
  1  2      1     0.35337   12500 
  2  3      1     0.32325   32000
  2  6      1     0.32369   32000
  3  6      1     0.38838   32000
  3  7      1     0.23794 1000000 {"ifdef": "FLEXIBLE"}
  6  7      1     0.23793 1000000 {"ifdef": "FLEXIBLE"}
 
[constraints]
; i  j   funct   length
  3  7      1     0.23794  {"ifndef": "FLEXIBLE"}
  6  7      1     0.23793  {"ifndef": "FLEXIBLE"}
 
[ angles ]
; i  j  k  funct   length  force k
  1  2  3    2      130.000  90 
  1  2  6    2      130.000  75 

[dihedrals]
; i j k l  funct  ref.angle   force_k
  1 3 6 7    2      165.98      50
  2 3 6 7    2      179.20      80
  3 7 5 6    2      170.723     50 

[virtual_sites3]
; 3fd sites
; site positioned as a linear combination of 3 atoms; the site is in the same plane
; site  from      funct    a      b
   4    3  2  7     2    0.834  0.210
   5    3  2  7     2    1.180  0.276

[exclusions]
  1  2  3  4  5  6  7
  2  3  4  5  6  7
  3  4  5  6  7
  4  5  6  7
  5  6  7
  6  7

[ link ]
resname "PTMA"
[ bonds ]
VNL     +VNL    1     0.305 12000  {"group": "vinyl backbone"}

[ link ]
resname "PTMA"
[ angles ]
VNL  +VNL  ++VNL   2  126  40  {"group": "vinyl backbone"}

[ link ]
resname "PTMA"
[ angles ]
EST  VNL  +VNL  2  90  20

[ citation ]
2023RAlessandri-Macromolecules
polyply