;;; BONDED PARAMETERS ; aliases for bonds #define mb_pg1 0.370 5500.0 ; phosphatidyl/linking glycerol #define mb_pg2 0.470 1250.0 ; phosphatidyl/glycerol #define mb_gg 0.370 1250.0 ; glycerol linker #define mb_cc 0.470 1250.0 ; tail ; aliases for angles #define ma_pgp 105.000 45.0 ; linking glycerol #define ma_gpg 110.000 25.0 ; linking glycerol/phosphatidyl/glycerol #define ma_pgg 120.000 25.0 ; phosphatidyl/glycerol #define ma_pgc 180.000 25.0 ; phosphatidyl/glycerol/tail #define ma_gcc 180.000 25.0 ; glycerol/tail #define ma_ccc 180.000 25.0 ; saturated tail #define ma_cdc 120.000 45.0 ; mono-insaturation [ moleculetype ] ; molname nrexcl CDML 1 [ atoms ] ; i typea resnr residue atom cgnr chargea massa typeb chargeb massb 1 Nda 1 CDML GL0 1 0.0 72 Nda 0.0 72 2 Qa 1 CDML PO41 2 -1.0 72 Qa -1.0 72 3 Na 1 CDML GL11 3 0.0 72 Na 0.0 72 4 Na 1 CDML GL21 4 0.0 72 Na 0.0 72 5 C1 1 CDML C1A1 5 0.0 72 C1 0.0 72 6 C1 1 CDML C2A1 6 0.0 72 C1 0.0 72 7 C3 1 CDML D3A1 7 0.0 72 C3 0.0 72 8 C1 1 CDML C4A1 8 0.0 72 C1 0.0 72 9 C1 1 CDML C5A1 9 0.0 72 C1 0.0 72 10 C1 1 CDML C1B1 10 0.0 72 C1 0.0 72 11 C1 1 CDML C2B1 11 0.0 72 C1 0.0 72 12 C3 1 CDML D3B1 12 0.0 72 C3 0.0 72 13 C1 1 CDML C4B1 13 0.0 72 C1 0.0 72 14 C1 1 CDML C5B1 14 0.0 72 C1 0.0 72 15 Qa 1 CDML PO42 15 -1.0 72 Qa -1.0 72 16 Na 1 CDML GL21 16 0.0 72 P1 0.0 72 17 Na 1 CDML GL22 17 0.0 72 Na 0.0 72 18 C1 1 CDML C1A2 18 0.0 72 C1 0.0 72 19 C1 1 CDML C2A2 19 0.0 72 C1 0.0 72 20 C3 1 CDML D3A2 20 0.0 72 C3 0.0 72 21 C1 1 CDML C4A2 21 0.0 72 C1 0.0 72 22 C1 1 CDML C5A2 22 0.0 72 C1 0.0 72 23 C1 1 CDML C1B2 23 0.0 72 Dum 0.0 72 24 C1 1 CDML C2B2 24 0.0 72 Dum 0.0 72 25 C3 1 CDML D3B2 25 0.0 72 Dum 0.0 72 26 C1 1 CDML C4B2 26 0.0 72 Dum 0.0 72 27 C1 1 CDML C5B2 27 0.0 72 Dum 0.0 72 [ bonds ] ; i j funct alias 1 2 1 mb_pg1 ; UA 0.372 (avg) 1 15 1 mb_pg1 ; UA 0.372 (avg) 2 3 1 mb_pg2 3 4 1 mb_gg 3 5 1 mb_cc 5 6 1 mb_cc 6 7 1 mb_cc 7 8 1 mb_cc 8 9 1 mb_cc 4 10 1 mb_cc 10 11 1 mb_cc 11 12 1 mb_cc 12 13 1 mb_cc 13 14 1 mb_cc 15 16 1 mb_pg2 16 17 1 mb_gg 16 18 1 mb_cc 18 19 1 mb_cc 19 20 1 mb_cc 20 21 1 mb_cc 21 22 1 mb_cc 17 23 1 mb_cc 23 24 1 mb_cc 24 25 1 mb_cc 25 26 1 mb_cc 26 27 1 mb_cc [ angles ] ; i j k funct alias 2 1 15 2 ma_pgp ; linking bead: PO41-GL5-PO42 1 2 3 2 ma_gpg ; linking bead to first glycerol group: PO41-GL5-PO42 1 15 16 2 ma_gpg ; linking bead to second glycerol group: PO41-GL5-PO42 2 3 4 2 ma_pgg 2 3 5 2 ma_pgc 3 5 6 2 ma_gcc 5 6 7 2 ma_ccc 6 7 8 2 ma_cdc ; insaturation: C2A-D3A-C4A 7 8 9 2 ma_ccc 4 10 11 2 ma_gcc 10 11 12 2 ma_ccc 11 12 13 2 ma_cdc ; insaturation: C2B-D3B-C4B 12 13 14 2 ma_ccc 15 16 17 2 ma_pgg 15 16 18 2 ma_pgc 16 18 19 2 ma_gcc 18 19 20 2 ma_ccc 19 20 21 2 ma_cdc ; insaturation: C2A2-D3A2-C4A2 20 21 22 2 ma_ccc 17 23 24 2 ma_gcc 23 24 25 2 ma_ccc 24 25 26 2 ma_cdc ; insaturation: C2B2-D3B2-C4B2 25 26 27 2 ma_ccc