PS.martini.2.itp

; POLYSTYRENE (A-mapping, see ref. below)
;
; NUMBER OF MONOMERS:           100
;
; contributed by Luca Monticelli
;
; PLEASE CITE:
; Coarse-graining polymers with the MARTINI force-field: polystyrene as a benchmark case
; Giulia Rossi, Luca Monticelli, Sakari R. Puisto, Ilpo Vattulainen and Tapio Ala-Nissila
; Soft Matter, 2011, 7, 698-708
;
; IMPORTANT NOTE: when using this topology, please used the modified martini_v2.1_PS.itp file
;                 downloadable from the Example Applications page.
[ moleculetype ]
PS 3
;
[ atoms ]
;  nr    type       resnr  residu    atom    cgnr        charge    mass 
   1    STY            1 PS       R1       1     0.00000E+00   45
   2    STY            1 PS       R2       2     0.00000E+00   45
   3    STY            1 PS       R3       3     0.00000E+00   45
   4    SCY            1 PS       B        4     0.00000E+00   45
;
[ bonds ]
;  ai  aj   funct
   1     4   1     0.270000 8000.000000
   4     5   1     0.270000 8000.000000
;
[ constraints ]
;  ai  aj  funct length
   2     3    1     0.270000
   3     1    1     0.270000
   1     2    1     0.270000

;
[ angles ]
;  ai  aj  ak  funct
   4     1     2    1   136.000000  100.000000
   4     1     3    1   136.000000  100.000000
   4     5     6    1   136.000000  100.000000
   4     5     7    1   136.000000  100.000000
   1     4     5    1   120.000000   25.000000
   4     5     8    1    52.000000  550.000000
[ exclusions ]
1 2
1 3
1 4
1 5
1 6 
1 7
1 8
2 3
2 4
2 5
3 5
3 4
4 5
4 6
4 7
4 8
4 9
[ citation ]
Martini2
PS_M2
polyply