diff --git a/polyply/data/oplsaaLigParGen/OHter.ff b/polyply/data/oplsaaLigParGen/OHter.ff index 1270a1da..c0fa8b89 100644 --- a/polyply/data/oplsaaLigParGen/OHter.ff +++ b/polyply/data/oplsaaLigParGen/OHter.ff @@ -6,11 +6,11 @@ OHter 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass - 1 opls_803 1 OHter OA1 1 -0.6887 15.9990 - 2 opls_800 1 OHter C2 2 0.1070 12.0110 - 3 opls_802 1 OHter HA3 3 0.4173 1.0080 - 4 opls_802 1 OHter H4 4 0.0822 1.0080 - 5 opls_802 1 OHter H5 5 0.0822 1.0080 + 1 opls_154 1 OHter OA1 1 -0.6887 15.9990 + 2 opls_135 1 OHter C2 2 0.1070 12.0110 + 3 opls_004 1 OHter HA3 3 0.4173 1.0080 + 4 opls_140 1 OHter H4 4 0.0822 1.0080 + 5 opls_140 1 OHter H5 5 0.0822 1.0080 [ bonds ] ; ai aj funct c0 c1 2 1 1 0.1410 267776.000 diff --git a/polyply/data/oplsaaLigParGen/PEO.oplsaa.LigParGen.ff b/polyply/data/oplsaaLigParGen/PEO.oplsaa.LigParGen.ff index 7112d538..5ada927e 100644 --- a/polyply/data/oplsaaLigParGen/PEO.oplsaa.LigParGen.ff +++ b/polyply/data/oplsaaLigParGen/PEO.oplsaa.LigParGen.ff @@ -1,25 +1,15 @@ -;;;; -;;;; 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 + 1 opls_135 1 PEO C01 1 0.0089 12.0110 + 2 opls_179 1 PEO O02 2 -0.3846 15.9990 + 3 opls_135 1 PEO C03 3 0.0089 12.0110 + 4 opls_140 1 PEO H04 4 0.0917 1.0080 + 5 opls_140 1 PEO H05 5 0.0917 1.0080 + 6 opls_140 1 PEO H06 6 0.0917 1.0080 + 7 opls_140 1 PEO H07 7 0.0917 1.0080 [ bonds ] 2 1 1 0.1410 267776.000 3 2 1 0.1410 267776.000 diff --git a/polyply/tests/test_data/library_tests/oplsaaLigParGen/PEO/polyply/PEO.itp b/polyply/tests/test_data/library_tests/oplsaaLigParGen/PEO/polyply/PEO.itp index 6b39ff8a..2e99d84d 100644 --- a/polyply/tests/test_data/library_tests/oplsaaLigParGen/PEO/polyply/PEO.itp +++ b/polyply/tests/test_data/library_tests/oplsaaLigParGen/PEO/polyply/PEO.itp @@ -9,86 +9,86 @@ PEO 3 [ atoms ] - 1 opls_803 1 OHter OA1 1 -0.6887 15.999 - 2 opls_800 1 OHter C2 2 0.107 12.011 - 3 opls_802 1 OHter HA3 3 0.4173 1.008 - 4 opls_802 1 OHter H4 4 0.0822 1.008 - 5 opls_802 1 OHter H5 5 0.0822 1.008 - 6 opls_800 2 PEO C01 6 0.0089 12.011 - 7 opls_801 2 PEO O02 7 -0.3846 15.999 - 8 opls_800 2 PEO C03 8 0.0089 12.011 - 9 opls_802 2 PEO H04 9 0.0917 1.008 -10 opls_802 2 PEO H05 10 0.0917 1.008 -11 opls_802 2 PEO H06 11 0.0917 1.008 -12 opls_802 2 PEO H07 12 0.0917 1.008 -13 opls_800 3 PEO C01 13 0.0089 12.011 -14 opls_801 3 PEO O02 14 -0.3846 15.999 -15 opls_800 3 PEO C03 15 0.0089 12.011 -16 opls_802 3 PEO H04 16 0.0917 1.008 -17 opls_802 3 PEO H05 17 0.0917 1.008 -18 opls_802 3 PEO H06 18 0.0917 1.008 -19 opls_802 3 PEO H07 19 0.0917 1.008 -20 opls_800 4 PEO C01 20 0.0089 12.011 -21 opls_801 4 PEO O02 21 -0.3846 15.999 -22 opls_800 4 PEO C03 22 0.0089 12.011 -23 opls_802 4 PEO H04 23 0.0917 1.008 -24 opls_802 4 PEO H05 24 0.0917 1.008 -25 opls_802 4 PEO H06 25 0.0917 1.008 -26 opls_802 4 PEO H07 26 0.0917 1.008 -27 opls_800 5 PEO C01 27 0.0089 12.011 -28 opls_801 5 PEO O02 28 -0.3846 15.999 -29 opls_800 5 PEO C03 29 0.0089 12.011 -30 opls_802 5 PEO H04 30 0.0917 1.008 -31 opls_802 5 PEO H05 31 0.0917 1.008 -32 opls_802 5 PEO H06 32 0.0917 1.008 -33 opls_802 5 PEO H07 33 0.0917 1.008 -34 opls_800 6 PEO C01 34 0.0089 12.011 -35 opls_801 6 PEO O02 35 -0.3846 15.999 -36 opls_800 6 PEO C03 36 0.0089 12.011 -37 opls_802 6 PEO H04 37 0.0917 1.008 -38 opls_802 6 PEO H05 38 0.0917 1.008 -39 opls_802 6 PEO H06 39 0.0917 1.008 -40 opls_802 6 PEO H07 40 0.0917 1.008 -41 opls_800 7 PEO C01 41 0.0089 12.011 -42 opls_801 7 PEO O02 42 -0.3846 15.999 -43 opls_800 7 PEO C03 43 0.0089 12.011 -44 opls_802 7 PEO H04 44 0.0917 1.008 -45 opls_802 7 PEO H05 45 0.0917 1.008 -46 opls_802 7 PEO H06 46 0.0917 1.008 -47 opls_802 7 PEO H07 47 0.0917 1.008 -48 opls_800 8 PEO C01 48 0.0089 12.011 -49 opls_801 8 PEO O02 49 -0.3846 15.999 -50 opls_800 8 PEO C03 50 0.0089 12.011 -51 opls_802 8 PEO H04 51 0.0917 1.008 -52 opls_802 8 PEO H05 52 0.0917 1.008 -53 opls_802 8 PEO H06 53 0.0917 1.008 -54 opls_802 8 PEO H07 54 0.0917 1.008 -55 opls_800 9 PEO C01 55 0.0089 12.011 -56 opls_801 9 PEO O02 56 -0.3846 15.999 -57 opls_800 9 PEO C03 57 0.0089 12.011 -58 opls_802 9 PEO H04 58 0.0917 1.008 -59 opls_802 9 PEO H05 59 0.0917 1.008 -60 opls_802 9 PEO H06 60 0.0917 1.008 -61 opls_802 9 PEO H07 61 0.0917 1.008 -62 opls_800 10 PEO C01 62 0.0089 12.011 -63 opls_801 10 PEO O02 63 -0.3846 15.999 -64 opls_800 10 PEO C03 64 0.0089 12.011 -65 opls_802 10 PEO H04 65 0.0917 1.008 -66 opls_802 10 PEO H05 66 0.0917 1.008 -67 opls_802 10 PEO H06 67 0.0917 1.008 -68 opls_802 10 PEO H07 68 0.0917 1.008 -69 opls_800 11 PEO C01 69 0.0089 12.011 -70 opls_801 11 PEO O02 70 -0.3846 15.999 -71 opls_800 11 PEO C03 71 0.0089 12.011 -72 opls_802 11 PEO H04 72 0.0917 1.008 -73 opls_802 11 PEO H05 73 0.0917 1.008 -74 opls_802 11 PEO H06 74 0.0917 1.008 -75 opls_802 11 PEO H07 75 0.0917 1.008 -76 opls_803 12 OHter OA1 76 -0.6887 15.999 -77 opls_800 12 OHter C2 77 0.107 12.011 -78 opls_802 12 OHter HA3 78 0.4173 1.008 -79 opls_802 12 OHter H4 79 0.0822 1.008 -80 opls_802 12 OHter H5 80 0.0822 1.008 + 1 opls_154 1 OHter OA1 1 -0.6887 15.999 + 2 opls_135 1 OHter C2 2 0.107 12.011 + 3 opls_004 1 OHter HA3 3 0.4173 1.008 + 4 opls_140 1 OHter H4 4 0.0822 1.008 + 5 opls_140 1 OHter H5 5 0.0822 1.008 + 6 opls_135 2 PEO C01 6 0.0089 12.011 + 7 opls_179 2 PEO O02 7 -0.3846 15.999 + 8 opls_135 2 PEO C03 8 0.0089 12.011 + 9 opls_140 2 PEO H04 9 0.0917 1.008 +10 opls_140 2 PEO H05 10 0.0917 1.008 +11 opls_140 2 PEO H06 11 0.0917 1.008 +12 opls_140 2 PEO H07 12 0.0917 1.008 +13 opls_135 3 PEO C01 13 0.0089 12.011 +14 opls_179 3 PEO O02 14 -0.3846 15.999 +15 opls_135 3 PEO C03 15 0.0089 12.011 +16 opls_140 3 PEO H04 16 0.0917 1.008 +17 opls_140 3 PEO H05 17 0.0917 1.008 +18 opls_140 3 PEO H06 18 0.0917 1.008 +19 opls_140 3 PEO H07 19 0.0917 1.008 +20 opls_135 4 PEO C01 20 0.0089 12.011 +21 opls_179 4 PEO O02 21 -0.3846 15.999 +22 opls_135 4 PEO C03 22 0.0089 12.011 +23 opls_140 4 PEO H04 23 0.0917 1.008 +24 opls_140 4 PEO H05 24 0.0917 1.008 +25 opls_140 4 PEO H06 25 0.0917 1.008 +26 opls_140 4 PEO H07 26 0.0917 1.008 +27 opls_135 5 PEO C01 27 0.0089 12.011 +28 opls_179 5 PEO O02 28 -0.3846 15.999 +29 opls_135 5 PEO C03 29 0.0089 12.011 +30 opls_140 5 PEO H04 30 0.0917 1.008 +31 opls_140 5 PEO H05 31 0.0917 1.008 +32 opls_140 5 PEO H06 32 0.0917 1.008 +33 opls_140 5 PEO H07 33 0.0917 1.008 +34 opls_135 6 PEO C01 34 0.0089 12.011 +35 opls_179 6 PEO O02 35 -0.3846 15.999 +36 opls_135 6 PEO C03 36 0.0089 12.011 +37 opls_140 6 PEO H04 37 0.0917 1.008 +38 opls_140 6 PEO H05 38 0.0917 1.008 +39 opls_140 6 PEO H06 39 0.0917 1.008 +40 opls_140 6 PEO H07 40 0.0917 1.008 +41 opls_135 7 PEO C01 41 0.0089 12.011 +42 opls_179 7 PEO O02 42 -0.3846 15.999 +43 opls_135 7 PEO C03 43 0.0089 12.011 +44 opls_140 7 PEO H04 44 0.0917 1.008 +45 opls_140 7 PEO H05 45 0.0917 1.008 +46 opls_140 7 PEO H06 46 0.0917 1.008 +47 opls_140 7 PEO H07 47 0.0917 1.008 +48 opls_135 8 PEO C01 48 0.0089 12.011 +49 opls_179 8 PEO O02 49 -0.3846 15.999 +50 opls_135 8 PEO C03 50 0.0089 12.011 +51 opls_140 8 PEO H04 51 0.0917 1.008 +52 opls_140 8 PEO H05 52 0.0917 1.008 +53 opls_140 8 PEO H06 53 0.0917 1.008 +54 opls_140 8 PEO H07 54 0.0917 1.008 +55 opls_135 9 PEO C01 55 0.0089 12.011 +56 opls_179 9 PEO O02 56 -0.3846 15.999 +57 opls_135 9 PEO C03 57 0.0089 12.011 +58 opls_140 9 PEO H04 58 0.0917 1.008 +59 opls_140 9 PEO H05 59 0.0917 1.008 +60 opls_140 9 PEO H06 60 0.0917 1.008 +61 opls_140 9 PEO H07 61 0.0917 1.008 +62 opls_135 10 PEO C01 62 0.0089 12.011 +63 opls_179 10 PEO O02 63 -0.3846 15.999 +64 opls_135 10 PEO C03 64 0.0089 12.011 +65 opls_140 10 PEO H04 65 0.0917 1.008 +66 opls_140 10 PEO H05 66 0.0917 1.008 +67 opls_140 10 PEO H06 67 0.0917 1.008 +68 opls_140 10 PEO H07 68 0.0917 1.008 +69 opls_135 11 PEO C01 69 0.0089 12.011 +70 opls_179 11 PEO O02 70 -0.3846 15.999 +71 opls_135 11 PEO C03 71 0.0089 12.011 +72 opls_140 11 PEO H04 72 0.0917 1.008 +73 opls_140 11 PEO H05 73 0.0917 1.008 +74 opls_140 11 PEO H06 74 0.0917 1.008 +75 opls_140 11 PEO H07 75 0.0917 1.008 +76 opls_154 12 OHter OA1 76 -0.6887 15.999 +77 opls_135 12 OHter C2 77 0.107 12.011 +78 opls_004 12 OHter HA3 78 0.4173 1.008 +79 opls_140 12 OHter H4 79 0.0822 1.008 +80 opls_140 12 OHter H5 80 0.0822 1.008 [ bonds ] 2 1 1 0.1410 267776.000