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Copy pathPEO.oplsaa.LigParGen.ff
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PEO.oplsaa.LigParGen.ff
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;;;;
;;;; GENERATED BY LigParGen Server
;;;; Jorgensen Lab @ Yale University
;;;;
;;;[ atomtypes ]
;;; opls_800 C800 6 12.0110 0.000 A 3.50000E-01 2.76144E-01 ; C
;;; opls_801 O801 8 15.9990 0.000 A 2.90000E-01 5.85760E-01 ; O
;;; opls_802 H802 1 1.0080 0.000 A 2.50000E-01 1.25520E-01 ; H
;;; opls_803 O803 8 15.9990 0.000 A 3.12000E-01 7.11280E-01 ; O (ALCOHOL, TERMINI)
;;;
[ moleculetype ]
; Name nrexcl
PEO 3
[ atoms ]
; nr type resnr residue atom cgnr charge mass
1 opls_800 1 PEO C01 1 0.0089 12.0110
2 opls_801 1 PEO O02 2 -0.3846 15.9990
3 opls_800 1 PEO C03 3 0.0089 12.0110
4 opls_802 1 PEO H04 4 0.0917 1.0080
5 opls_802 1 PEO H05 5 0.0917 1.0080
6 opls_802 1 PEO H06 6 0.0917 1.0080
7 opls_802 1 PEO H07 7 0.0917 1.0080
[ bonds ]
2 1 1 0.1410 267776.000
3 2 1 0.1410 267776.000
4 1 1 0.1090 284512.000
5 1 1 0.1090 284512.000
6 3 1 0.1090 284512.000
7 3 1 0.1090 284512.000
[ angles ]
; ai aj ak funct c0 c1 c2 c3
1 2 3 1 109.500 502.080
2 3 6 1 109.500 292.880
2 3 7 1 109.500 292.880
6 3 7 1 107.800 276.144
2 1 5 1 109.500 292.880
4 1 5 1 107.800 276.144
2 1 4 1 109.500 292.880
[ dihedrals ]
; ai aj ak al funct c0 c1 c2 c3 c4 c5
4 1 2 3 3 1.590 4.770 0.000 -6.360 -0.000 0.000
7 3 2 1 3 1.590 4.770 0.000 -6.360 -0.000 0.000
5 1 2 3 3 1.590 4.770 0.000 -6.360 -0.000 0.000
6 3 2 1 3 1.590 4.770 0.000 -6.360 -0.000 0.000
[ pairs ]
3 4 1
1 6 1
3 5 1
1 7 1
[ citation ]
OPLSLigParGen1
OPLSLigParGen2
OPLSLigParGen3
polyply