From fd46690a51c3da913b58d8f9ed2ae43ce38ccb14 Mon Sep 17 00:00:00 2001 From: toshinagata1964 Date: Mon, 21 Oct 2013 04:45:36 +0000 Subject: [PATCH] cyclohexane-twist-boat.mbsf is added to the repository git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@406 a2be9bc6-48de-4e38-9406-05402d4bc13c --- Scripts/mbsf/alicyclic/cyclohexane-twist-boat.mbsf | 206 +++++++++++++++++++++ 1 file changed, 206 insertions(+) create mode 100644 Scripts/mbsf/alicyclic/cyclohexane-twist-boat.mbsf diff --git a/Scripts/mbsf/alicyclic/cyclohexane-twist-boat.mbsf b/Scripts/mbsf/alicyclic/cyclohexane-twist-boat.mbsf new file mode 100644 index 0000000..6ca0666 --- /dev/null +++ b/Scripts/mbsf/alicyclic/cyclohexane-twist-boat.mbsf @@ -0,0 +1,206 @@ +!:atoms +! idx seg_name res_seq res_name name type charge weight element atomic_number occupancy temp_factor int_charge +0 MAIN 1 CHX C1 c3 0.02028 12.01070 C 6 1.000000 0.000000 0 +1 MAIN 1 CHX H11 hc -0.01014 1.00790 H 1 1.000000 0.000000 0 +2 MAIN 1 CHX H12 hc -0.01014 1.00790 H 1 1.000000 0.000000 0 +3 MAIN 1 CHX C2 c3 0.02028 12.01070 C 6 1.000000 0.000000 0 +4 MAIN 1 CHX H21 hc -0.01014 1.00790 H 1 1.000000 0.000000 0 +5 MAIN 1 CHX H22 hc -0.01014 1.00790 H 1 1.000000 0.000000 0 +6 MAIN 1 CHX C3 c3 0.02028 12.01070 C 6 1.000000 0.000000 0 +7 MAIN 1 CHX H31 hc -0.01014 1.00790 H 1 1.000000 0.000000 0 +8 MAIN 1 CHX H32 hc -0.01014 1.00790 H 1 1.000000 0.000000 0 +9 MAIN 1 CHX C4 c3 0.02028 12.01070 C 6 1.000000 0.000000 0 +10 MAIN 1 CHX H41 hc -0.01014 1.00790 H 1 1.000000 0.000000 0 +11 MAIN 1 CHX H42 hc -0.01014 1.00790 H 1 1.000000 0.000000 0 +12 MAIN 1 CHX C5 c3 0.02028 12.01070 C 6 1.000000 0.000000 0 +13 MAIN 1 CHX H51 hc -0.01014 1.00790 H 1 1.000000 0.000000 0 +14 MAIN 1 CHX H52 hc -0.01014 1.00790 H 1 1.000000 0.000000 0 +15 MAIN 1 CHX C6 c3 0.02028 12.01070 C 6 1.000000 0.000000 0 +16 MAIN 1 CHX H61 hc -0.01014 1.00790 H 1 1.000000 0.000000 0 +17 MAIN 1 CHX H62 hc -0.01014 1.00790 H 1 1.000000 0.000000 0 + +!:positions ; frame 0 +! 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type1 type2 k r0 +bond c3 hc 337.299999 1.092000 ![gaff] SOURCE3 2815 0.0040 0.0059 +bond c3 c3 303.100018 1.535000 ![gaff] SOURCE1 14664 0.0043 0.0048 +! type1 type2 type3 k a0 +angle hc c3 hc 39.400002 108.349996 ![gaff] SOURCE3 2380 0.7199 0.9006 +angle c3 c3 hc 46.400000 110.050002 ![gaff] SOURCE3 2092 0.5379 0.6991 +angle c3 c3 c3 63.200000 110.629995 ![gaff] SOURCE3 507 1.7605 2.7845 +! type1 type2 type3 type4 k periodicity phi0 +dihe hc c3 c3 hc 0.150000 3 0.000000 ![gaff] Junmei et al, 1999 +dihe c3 c3 c3 hc 0.160000 3 0.000000 ![gaff] Junmei et al, 1999 +dihe c3 c3 c3 c3 0.200000 1 180.000005 ![gaff] Junmei et al, 1999 +! type eps r_eq eps14 r_eq14 atomic_number weight +vdw c3 0.109400 1.908000 0.109400 1.908000 6 12.010000 ![gaff] Sp3 C +vdw hc 0.015700 1.487000 0.015700 1.487000 1 1.008000 ![gaff] H bonded to aliphatic carbon without electrwd. group + +!:velocity +! idx vx vy vz +0 0.00000000 0.00000000 0.00000000 +1 0.00000000 0.00000000 0.00000000 +2 0.00000000 0.00000000 0.00000000 +3 0.00000000 0.00000000 0.00000000 +4 0.00000000 0.00000000 0.00000000 +5 0.00000000 0.00000000 0.00000000 +6 0.00000000 0.00000000 0.00000000 +7 0.00000000 0.00000000 0.00000000 +8 0.00000000 0.00000000 0.00000000 +9 0.00000000 0.00000000 0.00000000 +10 0.00000000 0.00000000 0.00000000 +11 0.00000000 0.00000000 0.00000000 +12 0.00000000 0.00000000 0.00000000 +13 0.00000000 0.00000000 0.00000000 +14 0.00000000 0.00000000 0.00000000 +15 0.00000000 0.00000000 0.00000000 +16 0.00000000 0.00000000 0.00000000 +17 0.00000000 0.00000000 0.00000000 + +!:force +! 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