; Force field (FF) parameters for DLPG (1,2-dilauroyl-sn-glycero-3-phospho-(1'-rac-glycerol)) ; Use together with "forcefield.ff" (available at http://people.su.se/~jjm or ; on http://www.gromacs.org/Downloads/User_contributions/Force_fields) ; Can be used togther with the AMBER99SB/AMBER99SB-ILDN/AMBER03 FF for proteins ; ; For support/suggestions or whatever: joakim.jambeck@mmk.su.se/joakim.jambeck@gmail.com or lyuba.mmk.su.se ; ; !!!! MAKE SURE YOU CITE THE FOLLOWING REFERENCES WHEN USING THIS FORCE FIELD !!!! ; ; Joakim P. M. Jämbeck and Alexander P. Lyubertsev, "Derivation and Systematic Validation of ; a Refined All-Atom Force Field for Phosphatidylcholine Lipids", ; J. Phys. Chem. B, 2012, 116, 3164-3179 ; ; and ; ; Joakim P. M. Jämbeck and Alexander P. Lyubertsev, "An Extension and Further Validation of an All-Atomistic Force Field ; for Biological Membranes" ; J. Chem. Theory Comput., 8, 2938-2948 ; ; and ; Joakim P. M. Jämbeck and Alexander P. Lyubertsev, "Another Piece of the Membrane Puzzle: Extending Slipids Further" ; J. Chem. Theory Comput., DOI: 10.1021/ct300777p [ moleculetype ] ; Name nrexcl DLPG 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 CTL2 1 DLPG C13 1 0.03 12.011 2 HAL2 1 DLPG H13A 2 0.06 1.008 3 HAL2 1 DLPG H13B 3 0.06 1.008 4 OHL 1 DLPG OC3 4 -0.60 15.9994 5 HOL 1 DLPG HO3 5 0.44 1.008 6 CTL1 1 DLPG C12 6 0.10 12.011 7 HAL1 1 DLPG H12A 7 0.06 1.008 8 OHL 1 DLPG OC2 8 -0.58 15.9994 9 HOL 1 DLPG HO2 9 0.39 1.008 10 CTL2 1 DLPG C11 10 -0.08 12.011 11 HAL2 1 DLPG H11A 11 0.08 1.008 12 HAL2 1 DLPG H11B 12 0.08 1.008 13 PL 1 DLPG P 13 1.38 30.974 14 O2L 1 DLPG O13 14 -0.86 15.9994 15 O2L 1 DLPG O14 15 -0.86 15.9994 16 OSLP 1 DLPG O12 16 -0.47 15.9994 17 OSLP 1 DLPG O11 17 -0.49 15.9994 18 CTL2 1 DLPG C1 18 -0.10 12.011 19 HAL2 1 DLPG HA 19 0.08 1.008 20 HAL2 1 DLPG HB 20 0.08 1.008 21 CTL1 1 DLPG C2 21 0.47 12.011 22 HAL1 1 DLPG HS 22 0.07 1.008 23 OSL 1 DLPG O21 23 -0.47 15.9994 24 CL 1 DLPG C21 24 0.79 12.011 25 OBL 1 DLPG O22 25 -0.65 15.9994 26 CTL2 1 DLPG C22 26 -0.06 12.011 27 HAL2 1 DLPG H2R 27 0.03 1.008 28 HAL2 1 DLPG H2S 28 0.03 1.008 29 CTL2 1 DLPG C3 29 0.20 12.011 30 HAL2 1 DLPG HX 30 0.06 1.008 31 HAL2 1 DLPG HY 31 0.06 1.008 32 OSL 1 DLPG O31 32 -0.47 15.9994 33 CL 1 DLPG C31 33 0.79 12.011 34 OBL 1 DLPG O32 34 -0.65 15.9994 35 CTL2 1 DLPG C32 35 -0.06 12.011 36 HAL2 1 DLPG H2X 36 0.03 1.008 37 HAL2 1 DLPG H2Y 37 0.03 1.008 38 CTL2 1 DLPG C23 38 0.0 12.011 39 HAL2 1 DLPG H3R 39 0.0 1.008 40 HAL2 1 DLPG H3S 40 0.0 1.008 41 CTL2 1 DLPG C24 41 0.0 12.011 42 HAL2 1 DLPG H4R 42 0.0 1.008 43 HAL2 1 DLPG H4S 43 0.0 1.008 44 CTL2 1 DLPG C25 44 0.0 12.011 45 HAL2 1 DLPG H5R 45 0.0 1.008 46 HAL2 1 DLPG H5S 46 0.0 1.008 47 CTL2 1 DLPG C26 47 0.0 12.011 48 HAL2 1 DLPG H6R 48 0.0 1.008 49 HAL2 1 DLPG H6S 49 0.0 1.008 50 CTL2 1 DLPG C27 50 0.0 12.011 51 HAL2 1 DLPG H7R 51 0.0 1.008 52 HAL2 1 DLPG H7S 52 0.0 1.008 53 CTL2 1 DLPG C28 53 0.0 12.011 54 HAL2 1 DLPG H8R 54 0.0 1.008 55 HAL2 1 DLPG H8S 55 0.0 1.008 56 CTL2 1 DLPG C29 56 0.0 12.011 57 HAL2 1 DLPG H9R 57 0.0 1.008 58 HAL2 1 DLPG H9S 58 0.0 1.008 59 CTL2 1 DLPG C210 59 0.0 12.011 60 HAL2 1 DLPG H10R 60 0.0 1.008 61 HAL2 1 DLPG H10S 61 0.0 1.008 62 CTL2 1 DLPG C211 62 0.047 12.011 63 HAL2 1 DLPG H11R 63 -0.007 1.008 64 HAL2 1 DLPG H11S 64 -0.007 1.008 65 CTL3 1 DLPG C212 65 -0.081 12.011 66 HAL3 1 DLPG H12R 66 0.016 1.008 67 HAL3 1 DLPG H12S 67 0.016 1.008 68 HAL3 1 DLPG H12T 68 0.016 1.008 69 CTL2 1 DLPG C33 69 0.0 12.011 ; 70 HAL2 1 DLPG H3X 70 0.0 1.008 71 HAL2 1 DLPG H3Y 71 0.0 1.008 72 CTL2 1 DLPG C34 72 0.0 12.011 73 HAL2 1 DLPG H4X 73 0.0 1.008 74 HAL2 1 DLPG H4Y 74 0.0 1.008 75 CTL2 1 DLPG C35 75 0.0 12.011 76 HAL2 1 DLPG H5X 76 0.0 1.008 77 HAL2 1 DLPG H5Y 77 0.0 1.008 78 CTL2 1 DLPG C36 78 0.0 12.011 79 HAL2 1 DLPG H6X 79 0.0 1.008 80 HAL2 1 DLPG H6Y 80 0.0 1.008 81 CTL2 1 DLPG C37 81 0.0 12.011 82 HAL2 1 DLPG H7X 82 0.0 1.008 83 HAL2 1 DLPG H7Y 83 0.0 1.008 84 CTL2 1 DLPG C38 84 0.0 12.011 85 HAL2 1 DLPG H8X 85 0.0 1.008 86 HAL2 1 DLPG H8Y 86 0.0 1.008 87 CTL2 1 DLPG C39 87 0.0 12.011 88 HAL2 1 DLPG H9X 88 0.0 1.008 89 HAL2 1 DLPG H9Y 89 0.0 1.008 90 CTL2 1 DLPG C310 90 0.0 12.011 91 HAL2 1 DLPG H10X 91 0.0 1.008 92 HAL2 1 DLPG H10Y 92 0.0 1.008 93 CTL2 1 DLPG C311 93 0.047 12.011 94 HAL2 1 DLPG H11X 94 -0.007 1.008 95 HAL2 1 DLPG H11Y 95 -0.007 1.008 96 CTL3 1 DLPG C312 96 -0.081 12.011 97 HAL3 1 DLPG H12X 97 0.016 1.008 98 HAL3 1 DLPG H12Y 98 0.016 1.008 99 HAL3 1 DLPG H12Z 99 0.016 1.008 [ bonds ] ; ai aj funct c0 c1 c2 c3 1 2 1 1 3 1 1 4 1 1 6 1 4 5 1 6 7 1 6 8 1 6 10 1 8 9 1 10 11 1 10 12 1 10 16 1 13 14 1 13 15 1 13 16 1 13 17 1 17 18 1 18 19 1 18 20 1 18 21 1 21 22 1 21 23 1 21 29 1 23 24 1 24 25 1 24 26 1 26 27 1 26 28 1 26 38 1 29 30 1 29 31 1 29 32 1 32 33 1 33 34 1 33 35 1 35 36 1 35 37 1 35 69 1 38 39 1 38 40 1 38 41 1 41 42 1 41 43 1 41 44 1 44 45 1 44 46 1 44 47 1 47 48 1 47 49 1 47 50 1 50 51 1 50 52 1 50 53 1 53 54 1 53 55 1 53 56 1 56 57 1 56 58 1 56 59 1 59 60 1 59 61 1 59 62 1 62 63 1 62 64 1 62 65 1 65 66 1 65 67 1 65 68 1 69 70 1 69 71 1 69 72 1 72 73 1 72 74 1 72 75 1 75 76 1 75 77 1 75 78 1 78 79 1 78 80 1 78 81 1 81 82 1 81 83 1 81 84 1 84 85 1 84 86 1 84 87 1 87 88 1 87 89 1 87 90 1 90 91 1 90 92 1 90 93 1 93 94 1 93 95 1 93 96 1 96 97 1 96 98 1 96 99 1 [ pairs ] ; ai aj funct c0 c1 c2 c3 1 9 1 1 11 1 1 12 1 1 16 1 2 5 1 2 7 1 2 8 1 2 10 1 3 5 1 3 7 1 3 8 1 3 10 1 4 7 1 4 8 1 4 10 1 5 6 1 6 13 1 7 9 1 7 11 1 7 12 1 7 16 1 8 11 1 8 12 1 8 16 1 9 10 1 10 14 1 10 15 1 10 17 1 11 13 1 12 13 1 13 19 1 13 20 1 13 21 1 14 18 1 15 18 1 16 18 1 17 22 1 17 23 1 17 29 1 18 24 1 18 30 1 18 31 1 18 32 1 19 22 1 19 23 1 19 29 1 20 22 1 20 23 1 20 29 1 21 25 1 21 26 1 21 33 1 22 24 1 22 30 1 22 31 1 22 32 1 23 27 1 23 28 1 23 30 1 23 31 1 23 32 1 23 38 1 24 29 1 24 39 1 24 40 1 24 41 1 25 27 1 25 28 1 25 38 1 26 42 1 26 43 1 26 44 1 27 39 1 27 40 1 27 41 1 28 39 1 28 40 1 28 41 1 29 34 1 29 35 1 30 33 1 31 33 1 32 36 1 32 37 1 32 69 1 33 70 1 33 71 1 33 72 1 34 36 1 34 37 1 34 69 1 35 73 1 35 74 1 35 75 1 36 70 1 36 71 1 36 72 1 37 70 1 37 71 1 37 72 1 38 45 1 38 46 1 38 47 1 39 42 1 39 43 1 39 44 1 40 42 1 40 43 1 40 44 1 41 48 1 41 49 1 41 50 1 42 45 1 42 46 1 42 47 1 43 45 1 43 46 1 43 47 1 44 51 1 44 52 1 44 53 1 45 48 1 45 49 1 45 50 1 46 48 1 46 49 1 46 50 1 47 54 1 47 55 1 47 56 1 48 51 1 48 52 1 48 53 1 49 51 1 49 52 1 49 53 1 50 57 1 50 58 1 50 59 1 51 54 1 51 55 1 51 56 1 52 54 1 52 55 1 52 56 1 53 60 1 53 61 1 53 62 1 54 57 1 54 58 1 54 59 1 55 57 1 55 58 1 55 59 1 56 63 1 56 64 1 56 65 1 57 60 1 57 61 1 57 62 1 58 60 1 58 61 1 58 62 1 59 66 1 59 67 1 59 68 1 60 63 1 60 64 1 60 65 1 61 63 1 61 64 1 61 65 1 63 66 1 63 67 1 63 68 1 64 66 1 64 67 1 64 68 1 69 76 1 69 77 1 69 78 1 70 73 1 70 74 1 70 75 1 71 73 1 71 74 1 71 75 1 72 79 1 72 80 1 72 81 1 73 76 1 73 77 1 73 78 1 74 76 1 74 77 1 74 78 1 75 82 1 75 83 1 75 84 1 76 79 1 76 80 1 76 81 1 77 79 1 77 80 1 77 81 1 78 85 1 78 86 1 78 87 1 79 82 1 79 83 1 79 84 1 80 82 1 80 83 1 80 84 1 81 88 1 81 89 1 81 90 1 82 85 1 82 86 1 82 87 1 83 85 1 83 86 1 83 87 1 84 91 1 84 92 1 84 93 1 85 88 1 85 89 1 85 90 1 86 88 1 86 89 1 86 90 1 87 94 1 87 95 1 87 96 1 88 91 1 88 92 1 88 93 1 89 91 1 89 92 1 89 93 1 90 97 1 90 98 1 90 99 1 91 94 1 91 95 1 91 96 1 92 94 1 92 95 1 92 96 1 94 97 1 94 98 1 94 99 1 95 97 1 95 98 1 95 99 1 [ angles ] ; ai aj ak funct c0 c1 c2 c3 2 1 3 5 2 1 4 5 2 1 6 5 3 1 4 5 3 1 6 5 4 1 6 5 1 4 5 5 1 6 7 5 1 6 8 5 1 6 10 5 7 6 8 5 7 6 10 5 8 6 10 5 6 8 9 5 6 10 11 5 6 10 12 5 6 10 16 5 11 10 12 5 11 10 16 5 12 10 16 5 14 13 15 5 14 13 16 5 14 13 17 5 15 13 16 5 15 13 17 5 16 13 17 5 10 16 13 5 13 17 18 5 17 18 19 5 17 18 20 5 17 18 21 5 19 18 20 5 19 18 21 5 20 18 21 5 18 21 22 5 18 21 23 5 18 21 29 5 22 21 23 5 22 21 29 5 23 21 29 5 21 23 24 5 23 24 25 5 23 24 26 5 25 24 26 5 24 26 27 5 24 26 28 5 24 26 38 5 27 26 28 5 27 26 38 5 28 26 38 5 21 29 30 5 21 29 31 5 21 29 32 5 30 29 31 5 30 29 32 5 31 29 32 5 29 32 33 5 32 33 34 5 32 33 35 5 34 33 35 5 33 35 36 5 33 35 37 5 33 35 69 5 36 35 37 5 36 35 69 5 37 35 69 5 26 38 39 5 26 38 40 5 26 38 41 5 39 38 40 5 39 38 41 5 40 38 41 5 38 41 42 5 38 41 43 5 38 41 44 5 42 41 43 5 42 41 44 5 43 41 44 5 41 44 45 5 41 44 46 5 41 44 47 5 45 44 46 5 45 44 47 5 46 44 47 5 44 47 48 5 44 47 49 5 44 47 50 5 48 47 49 5 48 47 50 5 49 47 50 5 47 50 51 5 47 50 52 5 47 50 53 5 51 50 52 5 51 50 53 5 52 50 53 5 50 53 54 5 50 53 55 5 50 53 56 5 54 53 55 5 54 53 56 5 55 53 56 5 53 56 57 5 53 56 58 5 53 56 59 5 57 56 58 5 57 56 59 5 58 56 59 5 56 59 60 5 56 59 61 5 56 59 62 5 60 59 61 5 60 59 62 5 61 59 62 5 59 62 63 5 59 62 64 5 59 62 65 5 63 62 64 5 63 62 65 5 64 62 65 5 62 65 66 5 62 65 67 5 62 65 68 5 66 65 67 5 66 65 68 5 67 65 68 5 35 69 70 5 35 69 71 5 35 69 72 5 70 69 71 5 70 69 72 5 71 69 72 5 69 72 73 5 69 72 74 5 69 72 75 5 73 72 74 5 73 72 75 5 74 72 75 5 72 75 76 5 72 75 77 5 72 75 78 5 76 75 77 5 76 75 78 5 77 75 78 5 75 78 79 5 75 78 80 5 75 78 81 5 79 78 80 5 79 78 81 5 80 78 81 5 78 81 82 5 78 81 83 5 78 81 84 5 82 81 83 5 82 81 84 5 83 81 84 5 81 84 85 5 81 84 86 5 81 84 87 5 85 84 86 5 85 84 87 5 86 84 87 5 84 87 88 5 84 87 89 5 84 87 90 5 88 87 89 5 88 87 90 5 89 87 90 5 87 90 91 5 87 90 92 5 87 90 93 5 91 90 92 5 91 90 93 5 92 90 93 5 90 93 94 5 90 93 95 5 90 93 96 5 94 93 95 5 94 93 96 5 95 93 96 5 93 96 97 5 93 96 98 5 93 96 99 5 97 96 98 5 97 96 99 5 98 96 99 5 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 c4 c5 2 1 4 5 9 3 1 4 5 9 6 1 4 5 9 2 1 6 7 9 2 1 6 8 9 2 1 6 10 9 3 1 6 7 9 3 1 6 8 9 3 1 6 10 9 4 1 6 7 9 4 1 6 8 9 4 1 6 10 9 1 6 8 9 9 7 6 8 9 9 10 6 8 9 9 1 6 10 11 9 1 6 10 12 9 1 6 10 16 9 7 6 10 11 9 7 6 10 12 9 7 6 10 16 9 8 6 10 11 9 8 6 10 12 9 8 6 10 16 9 6 10 16 13 9 11 10 16 13 9 12 10 16 13 9 14 13 16 10 9 15 13 16 10 9 17 13 16 10 9 14 13 17 18 9 15 13 17 18 9 16 13 17 18 9 13 17 18 19 9 13 17 18 20 9 13 17 18 21 9 17 18 21 22 9 17 18 21 23 9 17 18 21 29 9 19 18 21 22 9 19 18 21 23 9 19 18 21 29 9 20 18 21 22 9 20 18 21 23 9 20 18 21 29 9 18 21 23 24 9 22 21 23 24 9 29 21 23 24 9 18 21 29 30 9 18 21 29 31 9 18 21 29 32 9 22 21 29 30 9 22 21 29 31 9 22 21 29 32 9 23 21 29 30 9 23 21 29 31 9 23 21 29 32 9 21 23 24 25 9 21 23 24 26 9 23 24 26 27 9 23 24 26 28 9 23 24 26 38 9 25 24 26 27 9 25 24 26 28 9 25 24 26 38 9 24 26 38 39 9 24 26 38 40 9 24 26 38 41 9 27 26 38 39 9 27 26 38 40 9 27 26 38 41 9 28 26 38 39 9 28 26 38 40 9 28 26 38 41 9 21 29 32 33 9 30 29 32 33 9 31 29 32 33 9 29 32 33 34 9 29 32 33 35 9 32 33 35 36 9 32 33 35 37 9 32 33 35 69 9 34 33 35 36 9 34 33 35 37 9 34 33 35 69 9 33 35 69 70 9 33 35 69 71 9 33 35 69 72 9 36 35 69 70 9 36 35 69 71 9 36 35 69 72 9 37 35 69 70 9 37 35 69 71 9 37 35 69 72 9 26 38 41 42 9 26 38 41 43 9 26 38 41 44 9 39 38 41 42 9 39 38 41 43 9 39 38 41 44 9 40 38 41 42 9 40 38 41 43 9 40 38 41 44 9 38 41 44 45 9 38 41 44 46 9 38 41 44 47 9 42 41 44 45 9 42 41 44 46 9 42 41 44 47 9 43 41 44 45 9 43 41 44 46 9 43 41 44 47 9 41 44 47 48 9 41 44 47 49 9 41 44 47 50 9 45 44 47 48 9 45 44 47 49 9 45 44 47 50 9 46 44 47 48 9 46 44 47 49 9 46 44 47 50 9 44 47 50 51 9 44 47 50 52 9 44 47 50 53 9 48 47 50 51 9 48 47 50 52 9 48 47 50 53 9 49 47 50 51 9 49 47 50 52 9 49 47 50 53 9 47 50 53 54 9 47 50 53 55 9 47 50 53 56 9 51 50 53 54 9 51 50 53 55 9 51 50 53 56 9 52 50 53 54 9 52 50 53 55 9 52 50 53 56 9 50 53 56 57 9 50 53 56 58 9 50 53 56 59 9 54 53 56 57 9 54 53 56 58 9 54 53 56 59 9 55 53 56 57 9 55 53 56 58 9 55 53 56 59 9 53 56 59 60 9 53 56 59 61 9 53 56 59 62 9 57 56 59 60 9 57 56 59 61 9 57 56 59 62 9 58 56 59 60 9 58 56 59 61 9 58 56 59 62 9 56 59 62 63 9 56 59 62 64 9 56 59 62 65 9 60 59 62 63 9 60 59 62 64 9 60 59 62 65 9 61 59 62 63 9 61 59 62 64 9 61 59 62 65 9 59 62 65 66 9 59 62 65 67 9 59 62 65 68 9 63 62 65 66 9 63 62 65 67 9 63 62 65 68 9 64 62 65 66 9 64 62 65 67 9 64 62 65 68 9 35 69 72 73 9 35 69 72 74 9 35 69 72 75 9 70 69 72 73 9 70 69 72 74 9 70 69 72 75 9 71 69 72 73 9 71 69 72 74 9 71 69 72 75 9 69 72 75 76 9 69 72 75 77 9 69 72 75 78 9 73 72 75 76 9 73 72 75 77 9 73 72 75 78 9 74 72 75 76 9 74 72 75 77 9 74 72 75 78 9 72 75 78 79 9 72 75 78 80 9 72 75 78 81 9 76 75 78 79 9 76 75 78 80 9 76 75 78 81 9 77 75 78 79 9 77 75 78 80 9 77 75 78 81 9 75 78 81 82 9 75 78 81 83 9 75 78 81 84 9 79 78 81 82 9 79 78 81 83 9 79 78 81 84 9 80 78 81 82 9 80 78 81 83 9 80 78 81 84 9 78 81 84 85 9 78 81 84 86 9 78 81 84 87 9 82 81 84 85 9 82 81 84 86 9 82 81 84 87 9 83 81 84 85 9 83 81 84 86 9 83 81 84 87 9 81 84 87 88 9 81 84 87 89 9 81 84 87 90 9 85 84 87 88 9 85 84 87 89 9 85 84 87 90 9 86 84 87 88 9 86 84 87 89 9 86 84 87 90 9 84 87 90 91 9 84 87 90 92 9 84 87 90 93 9 88 87 90 91 9 88 87 90 92 9 88 87 90 93 9 89 87 90 91 9 89 87 90 92 9 89 87 90 93 9 87 90 93 94 9 87 90 93 95 9 87 90 93 96 9 91 90 93 94 9 91 90 93 95 9 91 90 93 96 9 92 90 93 94 9 92 90 93 95 9 92 90 93 96 9 90 93 96 97 9 90 93 96 98 9 90 93 96 99 9 94 93 96 97 9 94 93 96 98 9 94 93 96 99 9 95 93 96 97 9 95 93 96 98 9 95 93 96 99 9 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 24 23 26 25 2 33 32 35 34 2