; Force field (FF) parameters for DLPE (1,2-didodecanoyl-sn-glycero-3-phosphoethanolamine) ; Use together with "forcefield.ff" (available at http://web.me.com/jambeck/lipids 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 ; (also contains more details regarding the parameters) ; ; 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., DOI: 10.1021/ct300342n ; ; A great portion of the bonded and nonbonded parameters comes from CHARMM36, so also cite: ; ; Jeffery B. Klauda, Richard M. Venable, J. Alfredo Freites, Joseph ; W. O’Connor, Douglas J. Tobias, Carlos Mondragon-Ramirez, Igor ; Vorobyov, Alexander D. MacKerell, Jr. and Richard W. Pastor "Update of ; the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six ; Lipid Types" J. Phys. Chem. B, 2010, 114 (23), pp 7830–7843 [ moleculetype ] ; Name nrexcl DLPE 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 NH3L 1 DLPE N 1 -0.29 14.007 2 HCL 1 DLPE HN1 2 0.31 1.008 3 HCL 1 DLPE HN2 3 0.31 1.008 4 HCL 1 DLPE HN3 4 0.31 1.008 5 CTL2 1 DLPE C12 5 0.05 12.011 6 HAL2 1 DLPE H12A 6 0.03 1.008 7 HAL2 1 DLPE H12B 7 0.03 1.008 8 CTL2 1 DLPE C11 8 0.17 12.011 9 HAL2 1 DLPE H11A 9 0.03 1.008 10 HAL2 1 DLPE H11B 10 0.03 1.008 11 PL 1 DLPE P 11 1.58 30.974 12 O2L 1 DLPE O13 12 -0.86 15.9994 13 O2L 1 DLPE O14 13 -0.86 15.9994 14 OSLP 1 DLPE O11 14 -0.49 15.9994 15 OSLP 1 DLPE O12 15 -0.49 15.9994 16 CTL2 1 DLPE C1 16 -0.11 12.011 17 HAL2 1 DLPE HA 17 0.07 1.008 18 HAL2 1 DLPE HB 18 0.07 1.008 19 CTL1 1 DLPE C2 19 0.48 12.011 20 HAL1 1 DLPE HS 20 0.04 1.008 21 OSL 1 DLPE O21 21 -0.47 15.9994 22 CL 1 DLPE C21 22 0.79 12.011 23 OBL 1 DLPE O22 23 -0.65 15.9994 24 CTL2 1 DLPE C22 24 -0.06 12.011 25 HAL2 1 DLPE H2R 25 0.03 1.008 26 HAL2 1 DLPE H2S 26 0.03 1.008 27 CTL2 1 DLPE C3 27 0.13 12.011 28 HAL2 1 DLPE HX 28 0.06 1.008 29 HAL2 1 DLPE HY 29 0.06 1.008 30 OSL 1 DLPE O31 30 -0.47 15.9994 31 CL 1 DLPE C31 31 0.79 12.011 32 OBL 1 DLPE O32 32 -0.65 15.9994 33 CTL2 1 DLPE C32 33 -0.06 12.011 34 HAL2 1 DLPE H2X 34 0.03 1.008 35 HAL2 1 DLPE H2Y 35 0.03 1.008 36 CTL2 1 DLPE C23 36 0.00 12.011 37 HAL2 1 DLPE H3R 37 0.00 1.008 38 HAL2 1 DLPE H3S 38 0.00 1.008 39 CTL2 1 DLPE C24 39 0.00 12.011 40 HAL2 1 DLPE H4R 40 0.00 1.008 41 HAL2 1 DLPE H4S 41 0.00 1.008 42 CTL2 1 DLPE C25 42 0.00 12.011 43 HAL2 1 DLPE H5R 43 0.00 1.008 44 HAL2 1 DLPE H5S 44 0.00 1.008 45 CTL2 1 DLPE C26 45 0.00 12.011 46 HAL2 1 DLPE H6R 46 0.00 1.008 47 HAL2 1 DLPE H6S 47 0.00 1.008 48 CTL2 1 DLPE C27 48 0.00 12.011 49 HAL2 1 DLPE H7R 49 0.00 1.008 50 HAL2 1 DLPE H7S 50 0.00 1.008 51 CTL2 1 DLPE C28 51 0.00 12.011 52 HAL2 1 DLPE H8R 52 0.00 1.008 53 HAL2 1 DLPE H8S 53 0.00 1.008 54 CTL2 1 DLPE C29 54 0.00 12.011 55 HAL2 1 DLPE H9R 55 0.00 1.008 56 HAL2 1 DLPE H9S 56 0.00 1.008 57 CTL2 1 DLPE C210 57 0.00 12.011 58 HAL2 1 DLPE H10R 58 0.00 1.008 59 HAL2 1 DLPE H10S 59 0.00 1.008 60 CTL2 1 DLPE C211 60 0.047 12.011 61 HAL2 1 DLPE H11R 61 -0.007 1.008 62 HAL2 1 DLPE H11S 62 -0.007 1.008 63 CTL3 1 DLPE C212 63 -0.081 12.011 64 HAL3 1 DLPE H12R 64 0.016 1.008 65 HAL3 1 DLPE H12S 65 0.016 1.008 66 HAL3 1 DLPE H12T 66 0.016 1.008 67 CTL2 1 DLPE C33 67 0.00 12.011 68 HAL2 1 DLPE H3X 68 0.00 1.008 69 HAL2 1 DLPE H3Y 69 0.00 1.008 70 CTL2 1 DLPE C34 70 0.00 12.011 71 HAL2 1 DLPE H4X 71 0.00 1.008 72 HAL2 1 DLPE H4Y 72 0.00 1.008 73 CTL2 1 DLPE C35 73 0.00 12.011 74 HAL2 1 DLPE H5X 74 0.00 1.008 75 HAL2 1 DLPE H5Y 75 0.00 1.008 76 CTL2 1 DLPE C36 76 0.00 12.011 77 HAL2 1 DLPE H6X 77 0.00 1.008 78 HAL2 1 DLPE H6Y 78 0.00 1.008 79 CTL2 1 DLPE C37 79 0.00 12.011 80 HAL2 1 DLPE H7X 80 0.00 1.008 81 HAL2 1 DLPE H7Y 81 0.00 1.008 82 CTL2 1 DLPE C38 82 0.00 12.011 83 HAL2 1 DLPE H8X 83 0.00 1.008 84 HAL2 1 DLPE H8Y 84 0.00 1.008 85 CTL2 1 DLPE C39 85 0.00 12.011 86 HAL2 1 DLPE H9X 86 0.00 1.008 87 HAL2 1 DLPE H9Y 87 0.00 1.008 88 CTL2 1 DLPE C310 88 0.00 12.011 89 HAL2 1 DLPE H10X 89 0.00 1.008 90 HAL2 1 DLPE H10Y 90 0.00 1.008 91 CTL2 1 DLPE C311 91 0.047 12.011 92 HAL2 1 DLPE H11X 92 -0.007 1.008 93 HAL2 1 DLPE H11Y 93 -0.007 1.008 94 CTL3 1 DLPE C312 94 -0.081 12.011 95 HAL3 1 DLPE H12X 95 0.016 1.008 96 HAL3 1 DLPE H12Y 96 0.016 1.008 97 HAL3 1 DLPE H12Z 97 0.016 1.008 [ bonds ] ; ai aj funct c0 c1 c2 c3 1 2 1 1 3 1 1 4 1 1 5 1 5 6 1 5 7 1 5 8 1 8 9 1 8 10 1 8 15 1 11 12 1 11 13 1 11 14 1 11 15 1 14 16 1 16 17 1 16 18 1 16 19 1 19 20 1 19 21 1 19 27 1 21 22 1 22 23 1 22 24 1 24 25 1 24 26 1 24 36 1 27 28 1 27 29 1 27 30 1 30 31 1 31 32 1 31 33 1 33 34 1 33 35 1 33 67 1 36 37 1 36 38 1 36 39 1 39 40 1 39 41 1 39 42 1 42 43 1 42 44 1 42 45 1 45 46 1 45 47 1 45 48 1 48 49 1 48 50 1 48 51 1 51 52 1 51 53 1 51 54 1 54 55 1 54 56 1 54 57 1 57 58 1 57 59 1 57 60 1 60 61 1 60 62 1 60 63 1 63 64 1 63 65 1 63 66 1 67 68 1 67 69 1 67 70 1 70 71 1 70 72 1 70 73 1 73 74 1 73 75 1 73 76 1 76 77 1 76 78 1 76 79 1 79 80 1 79 81 1 79 82 1 82 83 1 82 84 1 82 85 1 85 86 1 85 87 1 85 88 1 88 89 1 88 90 1 88 91 1 91 92 1 91 93 1 91 94 1 94 95 1 94 96 1 94 97 1 [ pairs ] ; ai aj funct c0 c1 c2 c3 1 9 1 1 10 1 1 15 1 2 6 1 2 7 1 2 8 1 3 6 1 3 7 1 3 8 1 4 6 1 4 7 1 4 8 1 5 11 1 6 9 1 6 10 1 6 15 1 7 9 1 7 10 1 7 15 1 8 12 1 8 13 1 8 14 1 9 11 1 10 11 1 11 17 1 11 18 1 11 19 1 12 16 1 13 16 1 14 20 1 14 21 1 14 27 1 15 16 1 16 22 1 16 28 1 16 29 1 16 30 1 17 20 1 17 21 1 17 27 1 18 20 1 18 21 1 18 27 1 19 23 1 19 24 1 19 31 1 20 22 1 20 28 1 20 29 1 20 30 1 21 25 1 21 26 1 21 28 1 21 29 1 21 30 1 21 36 1 22 27 1 22 37 1 22 38 1 22 39 1 23 25 1 23 26 1 23 36 1 24 40 1 24 41 1 24 42 1 25 37 1 25 38 1 25 39 1 26 37 1 26 38 1 26 39 1 27 32 1 27 33 1 28 31 1 29 31 1 30 34 1 30 35 1 30 67 1 31 68 1 31 69 1 31 70 1 32 34 1 32 35 1 32 67 1 33 71 1 33 72 1 33 73 1 34 68 1 34 69 1 34 70 1 35 68 1 35 69 1 35 70 1 36 43 1 36 44 1 36 45 1 37 40 1 37 41 1 37 42 1 38 40 1 38 41 1 38 42 1 39 46 1 39 47 1 39 48 1 40 43 1 40 44 1 40 45 1 41 43 1 41 44 1 41 45 1 42 49 1 42 50 1 42 51 1 43 46 1 43 47 1 43 48 1 44 46 1 44 47 1 44 48 1 45 52 1 45 53 1 45 54 1 46 49 1 46 50 1 46 51 1 47 49 1 47 50 1 47 51 1 48 55 1 48 56 1 48 57 1 49 52 1 49 53 1 49 54 1 50 52 1 50 53 1 50 54 1 51 58 1 51 59 1 51 60 1 52 55 1 52 56 1 52 57 1 53 55 1 53 56 1 53 57 1 54 61 1 54 62 1 54 63 1 55 58 1 55 59 1 55 60 1 56 58 1 56 59 1 56 60 1 57 64 1 57 65 1 57 66 1 58 61 1 58 62 1 58 63 1 59 61 1 59 62 1 59 63 1 61 64 1 61 65 1 61 66 1 62 64 1 62 65 1 62 66 1 67 74 1 67 75 1 67 76 1 68 71 1 68 72 1 68 73 1 69 71 1 69 72 1 69 73 1 70 77 1 70 78 1 70 79 1 71 74 1 71 75 1 71 76 1 72 74 1 72 75 1 72 76 1 73 80 1 73 81 1 73 82 1 74 77 1 74 78 1 74 79 1 75 77 1 75 78 1 75 79 1 76 83 1 76 84 1 76 85 1 77 80 1 77 81 1 77 82 1 78 80 1 78 81 1 78 82 1 79 86 1 79 87 1 79 88 1 80 83 1 80 84 1 80 85 1 81 83 1 81 84 1 81 85 1 82 89 1 82 90 1 82 91 1 83 86 1 83 87 1 83 88 1 84 86 1 84 87 1 84 88 1 85 92 1 85 93 1 85 94 1 86 89 1 86 90 1 86 91 1 87 89 1 87 90 1 87 91 1 88 95 1 88 96 1 88 97 1 89 92 1 89 93 1 89 94 1 90 92 1 90 93 1 90 94 1 92 95 1 92 96 1 92 97 1 93 95 1 93 96 1 93 97 1 [ angles ] ; ai aj ak funct c0 c1 c2 c3 2 1 3 5 2 1 4 5 2 1 5 5 3 1 4 5 3 1 5 5 4 1 5 5 1 5 6 5 1 5 7 5 1 5 8 5 6 5 7 5 6 5 8 5 7 5 8 5 5 8 9 5 5 8 10 5 5 8 15 5 9 8 10 5 9 8 15 5 10 8 15 5 12 11 13 5 12 11 14 5 12 11 15 5 13 11 14 5 13 11 15 5 14 11 15 5 11 14 16 5 8 15 11 5 14 16 17 5 14 16 18 5 14 16 19 5 17 16 18 5 17 16 19 5 18 16 19 5 16 19 20 5 16 19 21 5 16 19 27 5 20 19 21 5 20 19 27 5 21 19 27 5 19 21 22 5 21 22 23 5 21 22 24 5 23 22 24 5 22 24 25 5 22 24 26 5 22 24 36 5 25 24 26 5 25 24 36 5 26 24 36 5 19 27 28 5 19 27 29 5 19 27 30 5 28 27 29 5 28 27 30 5 29 27 30 5 27 30 31 5 30 31 32 5 30 31 33 5 32 31 33 5 31 33 34 5 31 33 35 5 31 33 67 5 34 33 35 5 34 33 67 5 35 33 67 5 24 36 37 5 24 36 38 5 24 36 39 5 37 36 38 5 37 36 39 5 38 36 39 5 36 39 40 5 36 39 41 5 36 39 42 5 40 39 41 5 40 39 42 5 41 39 42 5 39 42 43 5 39 42 44 5 39 42 45 5 43 42 44 5 43 42 45 5 44 42 45 5 42 45 46 5 42 45 47 5 42 45 48 5 46 45 47 5 46 45 48 5 47 45 48 5 45 48 49 5 45 48 50 5 45 48 51 5 49 48 50 5 49 48 51 5 50 48 51 5 48 51 52 5 48 51 53 5 48 51 54 5 52 51 53 5 52 51 54 5 53 51 54 5 51 54 55 5 51 54 56 5 51 54 57 5 55 54 56 5 55 54 57 5 56 54 57 5 54 57 58 5 54 57 59 5 54 57 60 5 58 57 59 5 58 57 60 5 59 57 60 5 57 60 61 5 57 60 62 5 57 60 63 5 61 60 62 5 61 60 63 5 62 60 63 5 60 63 64 5 60 63 65 5 60 63 66 5 64 63 65 5 64 63 66 5 65 63 66 5 33 67 68 5 33 67 69 5 33 67 70 5 68 67 69 5 68 67 70 5 69 67 70 5 67 70 71 5 67 70 72 5 67 70 73 5 71 70 72 5 71 70 73 5 72 70 73 5 70 73 74 5 70 73 75 5 70 73 76 5 74 73 75 5 74 73 76 5 75 73 76 5 73 76 77 5 73 76 78 5 73 76 79 5 77 76 78 5 77 76 79 5 78 76 79 5 76 79 80 5 76 79 81 5 76 79 82 5 80 79 81 5 80 79 82 5 81 79 82 5 79 82 83 5 79 82 84 5 79 82 85 5 83 82 84 5 83 82 85 5 84 82 85 5 82 85 86 5 82 85 87 5 82 85 88 5 86 85 87 5 86 85 88 5 87 85 88 5 85 88 89 5 85 88 90 5 85 88 91 5 89 88 90 5 89 88 91 5 90 88 91 5 88 91 92 5 88 91 93 5 88 91 94 5 92 91 93 5 92 91 94 5 93 91 94 5 91 94 95 5 91 94 96 5 91 94 97 5 95 94 96 5 95 94 97 5 96 94 97 5 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 c4 c5 2 1 5 6 9 2 1 5 7 9 2 1 5 8 9 3 1 5 6 9 3 1 5 7 9 3 1 5 8 9 4 1 5 6 9 4 1 5 7 9 4 1 5 8 9 1 5 8 9 9 1 5 8 10 9 1 5 8 15 9 6 5 8 9 9 6 5 8 10 9 6 5 8 15 9 7 5 8 9 9 7 5 8 10 9 7 5 8 15 9 5 8 15 11 9 9 8 15 11 9 10 8 15 11 9 12 11 14 16 9 13 11 14 16 9 15 11 14 16 9 12 11 15 8 9 13 11 15 8 9 14 11 15 8 9 11 14 16 17 9 11 14 16 18 9 11 14 16 19 9 14 16 19 20 9 14 16 19 21 9 14 16 19 27 9 17 16 19 20 9 17 16 19 21 9 17 16 19 27 9 18 16 19 20 9 18 16 19 21 9 18 16 19 27 9 16 19 21 22 9 20 19 21 22 9 27 19 21 22 9 16 19 27 28 9 16 19 27 29 9 16 19 27 30 9 20 19 27 28 9 20 19 27 29 9 20 19 27 30 9 21 19 27 28 9 21 19 27 29 9 21 19 27 30 9 19 21 22 23 9 19 21 22 24 9 21 22 24 25 9 21 22 24 26 9 21 22 24 36 9 23 22 24 25 9 23 22 24 26 9 23 22 24 36 9 22 24 36 37 9 22 24 36 38 9 22 24 36 39 9 25 24 36 37 9 25 24 36 38 9 25 24 36 39 9 26 24 36 37 9 26 24 36 38 9 26 24 36 39 9 19 27 30 31 9 28 27 30 31 9 29 27 30 31 9 27 30 31 32 9 27 30 31 33 9 30 31 33 34 9 30 31 33 35 9 30 31 33 67 9 32 31 33 34 9 32 31 33 35 9 32 31 33 67 9 31 33 67 68 9 31 33 67 69 9 31 33 67 70 9 34 33 67 68 9 34 33 67 69 9 34 33 67 70 9 35 33 67 68 9 35 33 67 69 9 35 33 67 70 9 24 36 39 40 9 24 36 39 41 9 24 36 39 42 9 37 36 39 40 9 37 36 39 41 9 37 36 39 42 9 38 36 39 40 9 38 36 39 41 9 38 36 39 42 9 36 39 42 43 9 36 39 42 44 9 36 39 42 45 9 40 39 42 43 9 40 39 42 44 9 40 39 42 45 9 41 39 42 43 9 41 39 42 44 9 41 39 42 45 9 39 42 45 46 9 39 42 45 47 9 39 42 45 48 9 43 42 45 46 9 43 42 45 47 9 43 42 45 48 9 44 42 45 46 9 44 42 45 47 9 44 42 45 48 9 42 45 48 49 9 42 45 48 50 9 42 45 48 51 9 46 45 48 49 9 46 45 48 50 9 46 45 48 51 9 47 45 48 49 9 47 45 48 50 9 47 45 48 51 9 45 48 51 52 9 45 48 51 53 9 45 48 51 54 9 49 48 51 52 9 49 48 51 53 9 49 48 51 54 9 50 48 51 52 9 50 48 51 53 9 50 48 51 54 9 48 51 54 55 9 48 51 54 56 9 48 51 54 57 9 52 51 54 55 9 52 51 54 56 9 52 51 54 57 9 53 51 54 55 9 53 51 54 56 9 53 51 54 57 9 51 54 57 58 9 51 54 57 59 9 51 54 57 60 9 55 54 57 58 9 55 54 57 59 9 55 54 57 60 9 56 54 57 58 9 56 54 57 59 9 56 54 57 60 9 54 57 60 61 9 54 57 60 62 9 54 57 60 63 9 58 57 60 61 9 58 57 60 62 9 58 57 60 63 9 59 57 60 61 9 59 57 60 62 9 59 57 60 63 9 57 60 63 64 9 57 60 63 65 9 57 60 63 66 9 61 60 63 64 9 61 60 63 65 9 61 60 63 66 9 62 60 63 64 9 62 60 63 65 9 62 60 63 66 9 33 67 70 71 9 33 67 70 72 9 33 67 70 73 9 68 67 70 71 9 68 67 70 72 9 68 67 70 73 9 69 67 70 71 9 69 67 70 72 9 69 67 70 73 9 67 70 73 74 9 67 70 73 75 9 67 70 73 76 9 71 70 73 74 9 71 70 73 75 9 71 70 73 76 9 72 70 73 74 9 72 70 73 75 9 72 70 73 76 9 70 73 76 77 9 70 73 76 78 9 70 73 76 79 9 74 73 76 77 9 74 73 76 78 9 74 73 76 79 9 75 73 76 77 9 75 73 76 78 9 75 73 76 79 9 73 76 79 80 9 73 76 79 81 9 73 76 79 82 9 77 76 79 80 9 77 76 79 81 9 77 76 79 82 9 78 76 79 80 9 78 76 79 81 9 78 76 79 82 9 76 79 82 83 9 76 79 82 84 9 76 79 82 85 9 80 79 82 83 9 80 79 82 84 9 80 79 82 85 9 81 79 82 83 9 81 79 82 84 9 81 79 82 85 9 79 82 85 86 9 79 82 85 87 9 79 82 85 88 9 83 82 85 86 9 83 82 85 87 9 83 82 85 88 9 84 82 85 86 9 84 82 85 87 9 84 82 85 88 9 82 85 88 89 9 82 85 88 90 9 82 85 88 91 9 86 85 88 89 9 86 85 88 90 9 86 85 88 91 9 87 85 88 89 9 87 85 88 90 9 87 85 88 91 9 85 88 91 92 9 85 88 91 93 9 85 88 91 94 9 89 88 91 92 9 89 88 91 93 9 89 88 91 94 9 90 88 91 92 9 90 88 91 93 9 90 88 91 94 9 88 91 94 95 9 88 91 94 96 9 88 91 94 97 9 92 91 94 95 9 92 91 94 96 9 92 91 94 97 9 93 91 94 95 9 93 91 94 96 9 93 91 94 97 9 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 22 21 24 23 2 31 30 33 32 2