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PS.martini3.ff
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PS.martini3.ff
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[ citations ]
Martini3
polyply
; POLYSTYRENE (A-mapping, see ref. below)
;
;
[ moleculetype ]
PS 3
;
[ atoms ]
; nr type resnr residu atom cgnr charge mass
1 TC5 1 PS R1 1 0.0 45
2 TC5 1 PS R2 2 0.0 45
3 TC5 1 PS R3 3 0.0 45
4 TC3 1 PS B 4 0.0 45
;
[ bonds ]
; ai aj funct
1 4 1 0.27 8000
[ constraints ]
; ai aj funct length
2 3 1 0.290 {"ifndef": "FLEXIBLE"}
3 1 1 0.290 {"ifndef": "FLEXIBLE"}
1 2 1 0.290 {"ifndef": "FLEXIBLE"}
[ bonds ]
; ai aj funct length
2 3 1 0.290 10000 {"ifdef": "FLEXIBLE"}
3 1 1 0.290 10000 {"ifdef": "FLEXIBLE"}
1 2 1 0.290 10000 {"ifdef": "FLEXIBLE"}
;
[ angles ]
; ai aj ak funct
4 1 2 1 136.000000 100.000000
4 1 3 1 136.000000 100.000000
[ link ]
resname "PS"
[ bonds ]
B +R1 1 0.27 8000
[ link ]
resname "PS"
[ angles ]
B +R1 +R2 1 136.000000 100.000000
B +R1 +R3 1 136.000000 100.000000
R1 B +R1 1 120.000000 25.000000
B +R1 +B 1 52.000000 550.000000