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polyvinyl_blocks.ff
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polyvinyl_blocks.ff
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[ citations ]
2016H66
polyply
[ moleculetype ]
PE 3
[ atoms ]
1 CH3 1 PE VC1 1 0.0 15.0350
2 CH3 1 PE VC2 1 0.0 15.0350
[ bonds ]
1 2 2 gb_27 {"comment":"C,CHn-CHn,C"}
[ moleculetype ]
PP 3
[ atoms ]
1 CH3 1 PP VC1 1 0.0 15.0350
2 CH2 1 PP VC2 2 0.0 14.0270
3 CH3 1 PP SC1 3 0.0 15.0350
[ bonds ]
1 2 2 gb_27 {"comment":"C,CHn-CHn,C"}
2 3 2 gb_27 {"comment":"C,CHn-CHn,C"}
[ angles ]
1 2 3 2 ga_15 {"comment":"CHn-CHn-C,CHn,OA,OE,NR,NT,NL"}
[ moleculetype ]
PS 3
[ atoms ]
1 CH3 1 PS VC1 1 0.0 15.0350
2 CH2 1 PS VC2 2 0.1 14.0270
3 C 1 PS SC1 3 -0.1 12.0110
4 C 1 PS SC2 4 -0.1298 12.0110
5 HC 1 PS H1 5 0.1298 1.0080
6 C 1 PS C3 6 -0.1298 12.0110
7 HC 1 PS H2 7 0.1298 1.0080
8 C 1 PS C4 8 -0.1298 12.0110
9 HC 1 PS H3 9 0.1298 1.0080
10 C 1 PS C5 10 -0.1298 12.0110
11 HC 1 PS H4 11 0.1298 1.0080
12 C 1 PS SC3 12 -0.1298 12.0110
13 HC 1 PS H5 13 0.1298 1.0080
[ bonds ]
1 2 2 gb_27 {"comment":"C,CHn-CHn,C"}
2 3 2 gb_27 {"comment":"C,CHn-CHn,C"}
5 4 2 gb_3 {"comment":"C-HC"}
3 4 2 gb_16 {"comment":"C-C arom."}
7 6 2 gb_3 {"comment":"C-HC"}
4 6 2 gb_16 {"comment":"C-C arom."}
9 8 2 gb_3 {"comment":"C-HC"}
6 8 2 gb_16 {"comment":"C-C arom."}
11 10 2 gb_3 {"comment":"C-HC"}
8 10 2 gb_16 {"comment":"C-C arom."}
13 12 2 gb_3 {"comment":"C-HC"}
3 12 2 gb_16 {"comment":"C-C arom."}
10 12 2 gb_16 {"comment":"C-C arom."}
[ angles ]
3 2 1 2 ga_15 {"comment":"CHn-CHn-C,CHn,OA,OE,NR,NT,NL"}
12 3 2 2 ga_27 {"comment":"6-ring"}
4 3 2 2 ga_27 {"comment":"6-ring"}
13 12 3 2 ga_25 {"comment":"HC-C-C"}
10 12 3 2 ga_27 {"comment":"6-ring"}
5 4 3 2 ga_25 {"comment":"HC-C-C"}
6 4 3 2 ga_27 {"comment":"6-ring"}
12 3 4 2 ga_27 {"comment":"6-ring"}
7 6 4 2 ga_25 {"comment":"HC-C-C"}
8 6 4 2 ga_27 {"comment":"6-ring"}
6 4 5 2 ga_25 {"comment":"HC-C-C"}
9 8 6 2 ga_25 {"comment":"HC-C-C"}
10 8 6 2 ga_27 {"comment":"6-ring"}
8 6 7 2 ga_25 {"comment":"HC-C-C"}
11 10 8 2 ga_25 {"comment":"HC-C-C"}
12 10 8 2 ga_27 {"comment":"6-ring"}
10 8 9 2 ga_25 {"comment":"HC-C-C"}
13 12 10 2 ga_25 {"comment":"HC-C-C"}
12 10 11 2 ga_25 {"comment":"HC-C-C"}
[ dihedrals ]
1 2 3 12 1 gd_40 {"comment":"X-CHn-C,CR1-X"}
[ impropers ]
4 3 12 10 2 gi_1 {"comment":"arom. planar center"}
6 4 3 12 2 gi_1 {"comment":"arom. planar center"}
3 12 10 8 2 gi_1 {"comment":"arom. planar center"}
3 4 6 8 2 gi_1 {"comment":"arom. planar center"}
4 6 8 10 2 gi_1 {"comment":"arom. planar center"}
6 8 10 12 2 gi_1 {"comment":"arom. planar center"}
3 2 4 12 2 gi_1 {"comment":"planar center"}
4 5 6 3 2 gi_1 {"comment":"planar center"}
6 7 8 4 2 gi_1 {"comment":"planar center"}
8 10 6 9 2 gi_1 {"comment":"planar center"}
10 12 8 11 2 gi_1 {"comment":"planar center"}
12 3 13 10 2 gi_1 {"comment":"planar center"}
[ pairs ]
1 4 1
1 12 1
[ moleculetype ]
PVA 3
[ atoms ]
1 CH3 1 PVA VC1 1 0.00 15.0350
2 CH2 1 PVA VC2 2 0.29 14.0270
3 OA 1 PVA SC1 3 -0.70 15.9994
4 H 1 PVA SC2 4 0.41 1.0080
[ bonds ]
1 2 2 gb_27 {"comment":"C,CHn-CHn,C"}
2 3 2 gb_18 {"comment":"CHn-OA,OE"}
3 4 2 gb_1 {"comment":"OA-H"}
[ angles ]
1 2 3 2 ga_15 {"comment":"CHn-CHn-C,CHn,OA,OE,NR,NT,NL"}
2 3 4 2 ga_12 {"comment":"X-OA,SI-X"}
[ dihedrals ]
1 2 3 4 1 gd_23 {"comment":"X-CHn-OA-X"}
[ pairs ]
1 4 1
[ moleculetype ]
PMA 3
[ atoms ]
1 CH3 1 PMA VC1 1 0.00 15.0350
2 CH2 1 PMA VC2 2 0.29 14.0270
3 C 1 PMA SC1 3 0.63 12.0110
4 O 1 PMA SC2 4 -0.55 15.9994
5 OE 1 PMA SC3 5 -0.37 15.9994
6 CH3 1 PMA SC4 6 0.00 15.0350
[ bonds ]
1 2 2 gb_27 {"comment":"C,CHn-CHn,C"}
2 3 2 gb_27 {"comment":"C,CHn-CHn,C"}
3 4 2 gb_5 {"comment":"O-C"}
3 5 2 gb_13 {"comment":"C-OA,OE"}
5 6 2 gb_18 {"comment":"CHn-OA,OE"}
[ angles ]
3 2 1 2 ga_15 {"comment":"CHn-CHn-C,CHn,OA,OE,NR,NT,NL"}
3 5 6 2 ga_22 {"comment":"C-OE-CHn"}
4 3 2 2 ga_35 {"comment":"CHn-C-O ester/carboxylic-acid"}
4 3 5 2 ga_31 {"comment":"O-C-OA,OE,CHn"}
2 3 5 2 ga_16 {"comment":"CHn,C-C-OA,OE"}
[ dihedrals ]
1 2 3 4 1 gd_40 {"comment":"X-CHn-C,CR1-X"}
2 3 5 6 1 gd_12 {"comment":"X-C-OE,OA-X, carboxylic"}
[ impropers ]
3 4 5 2 2 gi_1 {"comment":"planar center"}
[ pairs ]
1 4 1
1 5 1
2 6 1
4 6 1
[ moleculetype ]
HEA 3
[ atoms ]
1 CH3 1 HEA VC1 1 0.00 15.0350
2 CH2 1 HEA VC2 2 0.29 14.0270
3 C 1 HEA SC1 3 0.63 12.0110
4 O 1 HEA SC2 4 -0.55 15.9994
5 OE 1 HEA SC3 5 -0.37 15.9994
6 CH2 1 HEA SC4 6 0.00 14.0270
7 CH2 1 HEA C2 7 0.29 14.0270
8 OA 1 HEA O1 8 -0.70 15.9994
9 H 1 HEA H1 9 0.41 1.0080
[ bonds ]
1 2 2 gb_27 {"comment":"C,CHn-CHn,C"}
2 3 2 gb_27 {"comment":"C,CHn-CHn,C"}
3 4 2 gb_5 {"comment":"O-C"}
3 5 2 gb_13 {"comment":"C-OA,OE"}
5 6 2 gb_18 {"comment":"CHn-OA,OE"}
6 7 2 gb_27 {"comment":"C,CHn-CHn,C"}
7 8 2 gb_18
8 9 2 gb_1
[ angles ]
3 2 1 2 ga_15 {"comment":"CHn-CHn-C,CHn,OA,OE,NR,NT,NL"}
3 5 6 2 ga_22 {"comment":"C-OE-CHn"}
4 3 2 2 ga_35 {"comment":"CHn-C-O ester/carboxylic-acid"}
4 3 5 2 ga_31 {"comment":"O-C-OA,OE,CHn"}
2 3 5 2 ga_16 {"comment":"CHn,C-C-OA,OE"}
6 7 8 2 ga_15 {"comment":"CHn-CHn-C,CHn,OA,OE,NR,NT,NL"}
7 8 9 2 ga_12
5 6 7 2 ga_15 {"comment":"CHn-CHn-C,CHn,OA,OE,NR,NT,NL"}
[ dihedrals ]
1 2 3 4 1 gd_40 {"comment":"X-CHn-C,CR1-X"}
2 3 5 6 1 gd_12 {"comment":"X-C-OE,OA-X, carboxylic"}
6 7 8 9 1 gd_23
3 5 6 7 1 gd_42 {"comment":"CHn-CHn-OE-CHn", "version":"1" , "group":"link", "edge": "false"}
3 5 6 7 1 gd_43 {"comment":"CHn-CHn-OE-CHn", "version":"2" , "group":"link", "edge": "false"}
3 5 6 7 1 gd_44 {"comment":"CHn-CHn-OE-CHn", "version":"3" , "group":"link", "edge": "false"}
5 6 7 8 1 gd_34 {"comment":"X-SI,CHn-CHn-X", "group":"link", "edge": "false"}
[ impropers ]
3 4 5 2 2 gi_1 {"comment":"planar center"}
[ pairs ]
1 4 1
1 5 1
2 6 1
4 6 1
6 9 1
3 7 1
5 8 1
;9 5 1 4.3755200e-04 1.0591530e-07 {"ifdef": "eq_polyply", "version": "2", "comment": "pairtype HC-O"}
;9 4 1 4.3755200e-04 1.0591530e-07 {"ifdef": "eq_polyply", "version": "2", "comment": "pairtype HC-O"}
[ moleculetype ]
PMMA 3
[ atoms ]
1 CH3 1 PMMA VC1 1 0.00 15.0350
2 CH2 1 PMMA VC2 2 0.29 14.0270
3 C 1 PMMA SC1 3 0.63 12.0110
4 O 1 PMMA SC2 4 -0.55 15.9994
5 OE 1 PMMA SC3 5 -0.37 15.9994
6 CH3 1 PMMA SC4 6 0.00 15.0350
7 CH3 1 PMMA SB1 6 0.00 15.0350
[ bonds ]
1 2 2 gb_27 {"comment":"C,CHn-CHn,C"}
2 3 2 gb_27 {"comment":"C,CHn-CHn,C"}
3 4 2 gb_5 {"comment":"O-C"}
3 5 2 gb_13 {"comment":"C-OA,OE"}
5 6 2 gb_18 {"comment":"CHn-OA,OE"}
2 7 2 gb_27 {"comment":"C,CHn-CHn,C"}
[ angles ]
3 2 1 2 ga_15 {"comment":"CHn-CHn-C,CHn,OA,OE,NR,NT,NL"}
3 5 6 2 ga_22 {"comment":"C-OE-CHn"}
4 3 2 2 ga_35 {"comment":"CHn-C-O ester/carboxylic-acid"}
4 3 5 2 ga_31 {"comment":"O-C-OA,OE,CHn"}
2 3 5 2 ga_16 {"comment":"CHn,C-C-OA,OE"}
;
1 2 7 2 ga_15 {"comment":"CHn-CHn-C,CHn,OA,OE,NR,NT,NL"}
7 2 3 2 ga_15 {"comment":"CHn-CHn-C,CHn,OA,OE,NR,NT,NL"}
;
[ dihedrals ]
1 2 3 4 1 gd_40 {"comment":"X-CHn-C,CR1-X"}
2 3 5 6 1 gd_12 {"comment":"X-C-OE,OA-X, carboxylic"}
[ impropers ]
3 4 5 2 2 gi_1 {"comment":"planar center"}
[ pairs ]
1 4 1
1 5 1
2 6 1
4 6 1
5 7 1
7 6 1
[ moleculetype ]
PAM 3
[ atoms ]
1 CH3 1 PAM VC1 1 0.00 15.0350
2 CH2 1 PAM VC2 2 0.00 14.0270
3 C 1 PAM SC1 3 0.54 12.0110
4 O 1 PAM SC2 4 -0.54 15.9994
5 N 1 PAM SC3 5 -0.76 14.0067
6 H 1 PAM SC4 6 0.38 1.0080
7 H 1 PAM SC5 7 0.38 1.0080
[ bonds ]
1 2 2 gb_27 {"comment":"C,CHn-CHn,C"}
2 3 2 gb_27 {"comment":"C,CHn-CHn,C"}
3 4 2 gb_5 {"comment":"O-C"}
3 5 2 gb_11 {"comment":"C-N,NZ,NE"}
5 6 2 gb_2 {"comment":"N-H"}
5 7 2 gb_2 {"comment":"N-H"}
[ angles ]
3 2 1 2 ga_15 {"comment":"CHn-CHn-C,CHn,OA,OE,NR,NT,NL"}
; amide
4 3 2 2 ga_30 {"comment":"CHn-C-O"}
2 3 5 2 ga_19 {"comment":"CHn,C-C-OA,N,NT,NL"}
4 3 5 2 ga_33 {"comment":"O-C-OA,N,NT,NL"}
3 5 6 2 ga_23 {"comment":"H-NT,NZ,NE-C"}
3 5 7 2 ga_23 {"comment":"H-NT,NZ,NE-C"}
7 5 6 2 ga_24 {"comment":"H-NT,NZ-H"}
[ dihedrals ]
1 2 3 4 1 gd_40 {"comment":"X-CHn-C,CR1-X"}
2 3 5 6 1 gd_14 {"comment":"X-C-N,NT,NE,NZ,NR-X"}
[ impropers ]
3 4 5 2 2 gi_1 {"comment":"planar center"}
5 3 6 7 2 gi_1 {"comment":"planar center"}
[ pairs ]
1 4 1
1 5 1
2 6 1
2 7 1
; pairtypes involving hydrogen are zero by default, which however is bad during the polyply
; energy minization step because it can happen that the oxygen and hydrogen overlap leading
; to a undefined gradient. Adding this pair potential helps steering the conformation
4 6 1 {"ifndef": "eq_polyply", "version": "1"}
4 7 1 {"ifndef": "eq_polyply", "version": "1"}
4 6 1 4.3755200e-04 1.0591530e-07 {"ifdef": "eq_polyply", "version": "2", "comment": "pairtype HC-O"}
4 7 1 4.3755200e-04 1.0591530e-07 {"ifdef": "eq_polyply", "version": "2", "comment": "pairtype HC-O"}
[ moleculetype ]
PMAM 3
[ atoms ]
1 CH3 1 PMAM VC1 1 0.00 15.0350
2 CH1 1 PMAM VC2 2 0.00 14.0270
3 C 1 PMAM SC1 3 0.54 12.0110
4 O 1 PMAM SC2 4 -0.54 15.9994
5 N 1 PMAM SC3 5 -0.76 14.0067
6 H 1 PMAM SC4 6 0.38 1.0080
7 H 1 PMAM SC5 7 0.38 1.0080
8 CH3 1 PMAM SB1 6 0.00 15.0350
[ bonds ]
1 2 2 gb_27 {"comment":"C,CHn-CHn,C"}
2 3 2 gb_27 {"comment":"C,CHn-CHn,C"}
3 4 2 gb_5 {"comment":"O-C"}
3 5 2 gb_11 {"comment":"C-N,NZ,NE"}
5 6 2 gb_2 {"comment":"N-H"}
5 7 2 gb_2 {"comment":"N-H"}
2 8 2 gb_27 {"comment":"C,CHn-CHn,C"}
[ angles ]
3 2 1 2 ga_15 {"comment":"CHn-CHn-C,CHn,OA,OE,NR,NT,NL"}
; amide
4 3 2 2 ga_30 {"comment":"CHn-C-O"}
2 3 5 2 ga_19 {"comment":"CHn,C-C-OA,N,NT,NL"}
4 3 5 2 ga_33 {"comment":"O-C-OA,N,NT,NL"}
3 5 6 2 ga_23 {"comment":"H-NT,NZ,NE-C"}
3 5 7 2 ga_23 {"comment":"H-NT,NZ,NE-C"}
7 5 6 2 ga_24 {"comment":"H-NT,NZ-H"}
;
1 2 8 2 ga_15 {"comment":"CHn-CHn-C,CHn,OA,OE,NR,NT,NL"}
8 2 3 2 ga_15 {"comment":"CHn-CHn-C,CHn,OA,OE,NR,NT,NL"}
[ dihedrals ]
1 2 3 4 1 gd_40 {"comment":"X-CHn-C,CR1-X"}
2 3 5 6 1 gd_14 {"comment":"X-C-N,NT,NE,NZ,NR-X"}
[ impropers ]
3 4 5 2 2 gi_1 {"comment":"planar center"}
5 3 6 7 2 gi_1 {"comment":"planar center"}
[ pairs ]
1 4 1
1 5 1
2 6 1
2 7 1
5 7 1
8 4 1
8 5 1
4 6 1 {"ifndef": "eq_polyply", "version": "1"}
4 7 1 {"ifndef": "eq_polyply", "version": "1"}
; pairtypes involving hydrogen are zero by default, which however is bad during the polyply
; energy minization step because it can happen that the oxygen and hydrogen overlap leading
; to a undefined gradient. Adding this pair potential helps steering the conformation
4 6 1 4.3755200e-04 1.0591530e-07 {"ifdef": "eq_polyply", "version": "2", "comment": "pairtype HC-O"}
4 7 1 4.3755200e-04 1.0591530e-07 {"ifdef": "eq_polyply", "version": "2", "comment": "pairtype HC-O"}