Mercurial > repos > marcel > caddsuite_mac10_6
diff CADDSuite-1.6/data/OpenBabel/ghemical.prm @ 10:eda78e0f5df6 draft default tip
Deleted selected files
| author | marcel |
|---|---|
| date | Sun, 30 Nov 2014 03:46:08 -0500 |
| parents | 488032d372e1 |
| children |
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--- a/CADDSuite-1.6/data/OpenBabel/ghemical.prm Sat Dec 15 13:16:40 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,476 +0,0 @@ -// -// The parameters int his file are taken from ghemical. -// - -// atomtypes and typerules 09.05.2000 (based on Tripos 5.2 and MMFF94) -// [SMARTS] [atomtype id number] [typerule] [description] -// -// must be sorted according to the ELEMENT and COMPLEXITY OF THE TYPERULE!!! - -atom [*] FFFF -atom [#1] 0100 (-*) "general hydrogen" -atom [#6] 0600 (-*) "general sp3 carbon" -atom [#6]=* 0601 (=*) "general sp2 carbon" -atom [#6]#* 0602 (#*) "general sp carbon" -atom [#6](=*)=* 0602 (=*,=*) "allenic sp carbon" -atom [c] 0603 (~*,~*) "aromatic sp2 carbon" -//atom [#6^3r3] 0604 ([-*?*-]) "sp3 carbon in a 3-membered ring" -//atom [#6^3r4] 0605 ([-*?*?*-]) "sp3 carbon in a 4-membered ring" -atom [N] 0700 (-*) "general sp3 nitrogen" -atom [N]=* 0701 (=*) "general sp2 nitrogen" -atom [N]#* 0702 (#*) "general sp nitrogen" -atom [n] 0703 (~*,~*) "aromatic sp2 nitrogen" -atom [ND4] 0704 (-*,-*,-*,-*) "ammonium nitrogen" -atom [#7][C]=O 0705 (-C(=O)) "amide nitrogen" -atom [O] 0800 (-*) "general sp3 oxygen" -atom [O]=* 0801 (=*) "general sp2 oxygen" -atom [F]* 0900 (-*) "general fluorine" -atom [P] 0F00 (-*) "general sp3 phosphorus" -atom [S] 1000 (-*) "general sp3 sulphur" -atom [S]=* 1001 (=*) "general sp2 sulphur" -atom [S]=[#8] 1002 (=O) "sulfoxide sulphur" -atom [S](=O)=O 1003 (=O,=O) "sulfone sulphur" -atom [Cl]* 1100 (-*) "general chlorine" -atom [Br]* 2300 (-*) "general bromine" -atom [I]* 3500 (-*) "general iodine" - -// bond stretching parameters 09.05.2000 (based on Tripos 5.2 and MMFF94) -// [id #1] [id #2] [bondtype] [opt] [fc] -// -// wildcard atomtype is FFFF !!!!!!!!!!!!!!!!!!!!!!!!!!! -// wildcard atomtype is FFFF !!!!!!!!!!!!!!!!!!!!!!!!!!! -// wildcard atomtype is FFFF !!!!!!!!!!!!!!!!!!!!!!!!!!! -// -// parameters containing those should be left last since the first matching -// one is chosen. that is, choose normal parameters if there is any matching -// one, and take wildcarded one only if there is no better choice... -// -// [opt] = Å -// [fc] = kcal/(mol * Å^2) - -bond 0602 0602 T 1.204 1400.0 -bond 0602 0602 S 1.380 700.0 -bond 2300 0601 S 1.890 500.0 -bond 0602 0601 S 1.440 1340.0 -bond 0602 0601 D 1.440 1340.0 -bond 0601 0601 D 1.335 1340.0 -bond 0601 0601 S 1.470 700.0 -bond 0602 0600 S 1.458 640.0 -bond 0601 0600 S 1.501 639.0 -bond 0600 0600 S 1.540 633.6 -bond 2300 0603 S 1.850 500.0 -bond 0602 0603 S 1.440 1340.0 -bond 0601 0603 S 1.510 1340.0 -bond 0600 0603 S 1.525 640.0 -bond 0603 0603 C 1.395 1400.0 -bond 0603 0603 S 1.480 1000.0 -bond 0601 1100 S 1.750 520.0 -bond 0600 1100 S 1.767 600.0 -bond 0603 1100 S 1.750 513.4 -bond 0601 2300 S 1.850 520.0 -bond 0600 2300 S 1.867 600.0 -bond 0603 2300 S 1.850 513.4 -bond 0601 0900 S 1.330 1200.0 -bond 0600 0900 S 1.360 600.0 -bond 0603 0900 S 1.330 500.0 -bond 0602 0100 S 1.056 700.0 -bond 0601 0100 S 1.089 692.0 -bond 0600 0100 S 1.100 662.4 -bond 0603 0100 S 1.084 692.0 -bond 0600 3500 S 2.050 490.0 //added 20050225 -bond 0601 3500 S 2.050 490.0 //added 20050225 -bond 0602 3500 S 2.050 490.0 //added 20050225 -bond 0603 3500 S 2.050 490.0 -bond 0602 0702 T 1.158 1600.0 -bond 0602 0701 S 1.330 1300.0 -bond 0602 0701 D 1.330 1300.0 -bond 0601 0701 D 1.270 1305.9 -bond 0601 0701 S 1.444 1300.0 -bond 0600 0701 S 1.440 760.2 -bond 0603 0701 S 1.346 1305.9 -bond 0701 0701 D 1.346 1305.9 -bond 0701 0701 S 1.418 1300.0 -bond 0601 0700 S 1.330 1300.0 -bond 0600 0700 S 1.470 760.0 -bond 0603 0700 S 1.410 720.0 -bond 0100 0700 S 1.080 692.0 -bond 0601 0704 S 1.330 1300.0 -bond 0600 0704 S 1.470 760.0 -bond 0603 0704 S 1.410 720.0 -bond 0601 0705 S 1.345 870.1 -bond 0600 0705 S 1.450 677.6 -bond 0603 0705 S 1.416 1090.1 -bond 0100 0705 S 1.000 700.0 -bond 0701 0705 S 1.440 667.6 -bond 0705 0705 S 1.450 744.5 -bond 0603 0703 C 1.346 1305.9 -bond 0703 0703 C 1.330 1400.0 -bond 0601 0801 D 1.220 1555.2 -bond 0705 0801 S 1.240 1120.0 -bond 0705 0801 D 1.210 680.0 -bond 0601 0800 S 1.330 699.8 -bond 0600 0800 S 1.430 618.9 -bond 0603 0800 S 1.390 700.0 -bond 0100 0800 S 0.950 1007.5 -bond 0701 0800 S 1.405 1200.0 -bond 0705 0800 S 1.400 620.0 -bond 0800 0800 S 1.480 1172.2 -bond 0600 0F00 S 1.830 407.6 -bond 0801 0F00 S 1.490 1400.0 -bond 0801 0F00 D 1.490 1400.0 -bond 0800 0F00 S 1.600 800.0 -bond 0601 1001 D 1.710 400.0 -bond 0600 1001 S 1.800 381.6 -bond 0603 1001 S 1.740 700.0 -bond 0601 1000 S 1.780 360.0 -bond 0600 1000 S 1.817 381.6 -bond 0603 1000 S 1.770 360.0 -bond 0700 1000 S 1.625 360.0 -bond 0704 1000 S 1.625 360.0 -bond 0801 1000 D 1.450 600.0 -bond 1000 1000 S 2.030 600.0 -bond 0601 1002 S 1.710 360.0 -bond 0600 1002 S 1.800 381.6 -bond 0801 1002 D 1.450 600.0 -bond 0800 1002 S 1.500 600.0 -bond 0600 1003 S 1.800 381.6 -bond 0801 1003 D 1.450 600.0 -bond 0800 1003 S 1.500 600.0 -bond FFFF 0100 S 1.008 700.0 - -// angle bending parameters 09.05.2000 (based on Tripos 5.2 and MMFF94) -// [id #1] [id #2] [id #3] [bt12][bt23] [opt] [fc] -// -// ordering should be made similarly as in parameters1.txt!!!!!!! -// original Tripos 5.2 did not contain the bond types here at all... -// -// [opt] = deg -// [fc] = kcal/(mol * deg^2) - -angle 0602 0602 0601 ?? 180.0 0.040 -angle 0601 0602 0702 ?? 180.0 0.040 -angle 0600 0602 0702 ?? 180.0 0.040 -angle 0603 0602 0702 ?? 180.0 0.040 -angle 0702 0602 0800 ?? 180.0 0.040 -angle 2300 0601 2300 ?? 120.0 0.020 -angle 2300 0601 0601 ?? 120.0 0.036 -angle 0601 0601 0601 ?? 121.7 0.018 -angle 0602 0601 0600 ?? 120.0 0.024 -angle 0601 0601 0600 ?? 121.0 0.024 -angle 0600 0601 0600 ?? 116.4 0.046 -angle 0602 0601 0603 ?? 120.0 0.024 -angle 0601 0601 0603 ?? 120.0 0.026 -angle 0600 0601 0603 ?? 120.0 0.024 -angle 0603 0601 0603 ?? 120.0 0.024 -angle 0601 0601 1100 ?? 120.0 0.036 -angle 0603 0601 1100 ?? 120.0 0.036 -angle 1100 0601 1100 ?? 122.0 0.030 -angle 0601 0601 2300 ?? 120.0 0.036 -angle 0603 0601 2300 ?? 120.0 0.036 -angle 2300 0601 2300 ?? 122.0 0.030 -angle 0602 0601 0701 ?? 123.0 0.070 -angle 0601 0601 0701 ?? 120.0 0.024 -angle 0600 0601 0701 ?? 118.0 0.020 -angle 0603 0601 0701 ?? 120.0 0.040 -angle 0601 0601 0700 ?? 120.0 0.024 -angle 0600 0601 0700 ?? 118.0 0.040 -angle 0701 0601 0700 ?? 121.8 0.030 -angle 0700 0601 0700 ?? 116.4 0.030 -angle 0601 0601 0705 ?? 120.0 0.024 -angle 0600 0601 0705 ?? 117.0 0.020 -angle 0603 0601 0705 ?? 120.0 0.040 -angle 0701 0601 0705 ?? 123.0 0.070 -angle 0705 0601 0705 ?? 120.0 0.030 -angle 0602 0601 0801 ?? 120.0 0.060 -angle 0601 0601 0801 ?? 120.0 0.026 -angle 0600 0601 0801 ?? 120.0 0.026 -angle 0603 0601 0801 ?? 120.0 0.026 -angle 0700 0601 0801 ?? 120.0 0.026 -angle 0705 0601 0801 ?? 123.0 0.030 -angle 0601 0601 0800 ?? 120.0 0.072 -angle 0600 0601 0800 ?? 114.0 0.030 -angle 0603 0601 0800 ?? 120.0 0.030 -angle 0705 0601 0800 ?? 110.5 0.014 -angle 0801 0601 0800 ?? 120.0 0.030 -angle 0701 0601 1000 ?? 125.6 0.028 -angle 0705 0601 1000 ?? 111.5 0.030 -angle 0801 0601 1000 ?? 125.0 0.016 -angle 0601 0600 0601 ?? 109.5 0.018 -angle 0602 0600 0600 ?? 109.5 0.024 -angle 0601 0600 0600 ?? 109.5 0.018 -angle 0600 0600 0600 ?? 109.5 0.024 -angle 0601 0600 0603 ?? 109.5 0.018 -angle 0600 0600 0603 ?? 109.5 0.024 -angle 0603 0600 0603 ?? 109.5 0.018 -angle 0600 0600 1100 ?? 109.5 0.020 -angle 1100 0600 1100 ?? 109.5 0.020 -angle 0600 0600 2300 ?? 109.5 0.020 -angle 2300 0600 2300 ?? 109.5 0.020 -angle 0603 0600 0900 ?? 110.0 0.024 -angle 0900 0600 0900 ?? 109.5 0.040 -angle 0601 0600 0100 ?? 110.0 0.016 -angle 0100 0600 0100 ?? 109.5 0.024 -angle 0600 0600 0701 ?? 109.5 0.018 -angle 0601 0600 0700 ?? 109.5 0.018 -angle 0600 0600 0700 ?? 109.5 0.024 -angle 0603 0600 0700 ?? 109.5 0.018 -angle 0601 0600 0705 ?? 109.5 0.022 -angle 0600 0600 0705 ?? 109.5 0.018 -angle 0603 0600 0705 ?? 109.5 0.020 -angle 0100 0600 0705 ?? 110.0 0.020 -angle 0701 0600 0705 ?? 109.5 0.020 -angle 0705 0600 0705 ?? 109.5 0.040 -angle 0900 0600 0703 ?? 109.5 0.040 -angle 0601 0600 0800 ?? 109.5 0.022 -angle 0600 0600 0800 ?? 109.5 0.022 -angle 0603 0600 0800 ?? 109.5 0.018 -angle 0705 0600 0800 ?? 109.5 0.020 -angle 0800 0600 0800 ?? 109.5 0.020 -angle 0600 0600 0F00 ?? 112.0 0.014 -angle 0601 0600 1001 ?? 109.5 0.018 -angle 0600 0600 1001 ?? 109.5 0.018 -angle 0705 0600 1001 ?? 109.5 0.040 -angle 0601 0600 1000 ?? 107.8 0.018 -angle 0600 0600 1000 ?? 107.8 0.018 -angle 0603 0600 1000 ?? 107.8 0.018 -angle 0705 0600 1000 ?? 109.5 0.024 -angle 0800 0600 1000 ?? 107.8 0.020 -angle 2300 0603 0603 ?? 120.0 0.036 -angle 0601 0603 0603 ?? 120.0 0.024 -angle 0600 0603 0603 ?? 120.0 0.024 -angle 0603 0603 0603 ?? 120.0 0.024 -angle 0603 0603 1100 ?? 120.0 0.036 -angle 0603 0603 2300 ?? 120.0 0.036 -angle 0603 0603 0900 ?? 120.0 0.036 -angle 0603 0603 3500 ?? 120.0 0.036 -angle 0600 0603 0701 ?? 120.0 0.040 -angle 0603 0603 0701 ?? 120.0 0.040 -angle 0701 0603 0701 ?? 120.0 0.040 -angle 0603 0603 0700 ?? 120.0 0.062 -angle 0600 0603 0705 ?? 120.0 0.040 -angle 0603 0603 0705 ?? 120.0 0.062 -angle 0701 0603 0705 ?? 118.0 0.040 -angle 0705 0603 0705 ?? 120.0 0.030 -angle 0601 0603 0703 ?? 120.0 0.040 -angle 0600 0603 0703 ?? 120.0 0.040 -angle 0603 0603 0703 ?? 120.0 0.024 -angle 0705 0603 0703 ?? 118.0 0.040 -angle 0600 0603 0800 ?? 120.0 0.040 -angle 0603 0603 0800 ?? 120.0 0.062 -angle 0603 0603 1001 ?? 120.0 0.062 -angle 0603 0603 1000 ?? 120.0 0.062 -angle 0602 0701 0601 ?? 120.0 0.040 -angle 0601 0701 0601 ?? 123.0 0.080 -angle 0601 0701 0600 ?? 110.0 0.082 -angle 0601 0701 0603 ?? 123.0 0.080 -angle 0600 0701 0603 ?? 110.0 0.082 -angle 0603 0701 0603 ?? 120.0 0.040 -angle 0601 0701 0701 ?? 112.0 0.044 -angle 0600 0701 0701 ?? 118.0 0.040 -angle 0603 0701 0701 ?? 118.0 0.040 -angle 0601 0701 0705 ?? 120.0 0.044 -angle 0601 0701 0800 ?? 105.0 0.044 -angle 0601 0700 0600 ?? 110.0 0.040 -angle 0600 0700 0600 ?? 109.5 0.018 -angle 0600 0700 0603 ?? 118.0 0.040 -angle 0603 0700 0603 ?? 118.0 0.040 -angle 0600 0700 1001 ?? 109.5 0.040 -angle 0600 0704 0600 ?? 109.5 0.018 -angle 0601 0705 0601 ?? 120.0 0.018 -angle 0601 0705 0600 ?? 118.0 0.044 -angle 0600 0705 0600 ?? 122.0 0.040 -angle 0601 0705 0603 ?? 120.0 0.052 -angle 0600 0705 0603 ?? 118.0 0.044 -angle 0603 0705 0603 ?? 120.0 0.044 -angle 0601 0705 0100 ?? 119.0 0.016 -angle 0600 0705 0100 ?? 117.0 0.020 -angle 0601 0705 0701 ?? 120.0 0.018 -angle 0600 0705 0701 ?? 120.0 0.024 -angle 0603 0705 0701 ?? 109.5 0.044 -angle 0601 0705 0705 ?? 120.0 0.018 -angle 0600 0705 0705 ?? 120.0 0.024 -angle 0603 0705 0705 ?? 120.0 0.052 -angle 0601 0705 0801 ?? 120.0 0.024 -angle 0600 0705 0801 ?? 120.0 0.020 -angle 0603 0705 0801 ?? 120.0 0.024 -angle 0801 0705 0801 ?? 120.0 0.020 -angle 0603 0703 0603 ?? 120.0 0.040 -angle 0601 0800 0601 ?? 110.0 0.020 -angle 0601 0800 0600 ?? 109.5 0.044 -angle 0600 0800 0600 ?? 109.5 0.044 -angle 0601 0800 0603 ?? 110.0 0.020 -angle 0600 0800 0603 ?? 110.0 0.020 -angle 0603 0800 0603 ?? 110.0 0.020 -angle 0601 0800 0701 ?? 108.5 0.044 -angle 0600 0800 0800 ?? 103.9 0.094 -angle 0600 0800 0F00 ?? 120.0 0.010 -angle 0801 0F00 0801 ?? 109.5 0.020 -angle 0801 0F00 0800 ?? 109.5 0.020 -angle 0800 0F00 0800 ?? 109.5 0.020 -angle 0600 1001 0700 ?? 111.0 0.040 -angle 0603 1001 0700 ?? 111.0 0.040 -angle 0601 1000 0600 ?? 94.3 0.022 -angle 0600 1000 0600 ?? 98.0 0.020 -angle 0603 1000 0603 ?? 97.5 0.062 -angle 0603 1000 1000 ?? 102.9 0.060 -angle 0801 1003 0801 ?? 118.0 0.040 -angle FFFF 0601 0100 ?? 120.0 0.012 -angle FFFF 0600 0100 ?? 109.5 0.016 -angle FFFF 1002 0801 ?? 107.0 0.040 -angle FFFF 1003 0801 ?? 107.0 0.040 -angle FFFF 0602 FFFF ?? 180.0 0.040 -angle FFFF 0601 FFFF ?? 120.0 0.024 -angle FFFF 0600 FFFF ?? 109.5 0.020 -angle FFFF 0603 FFFF ?? 120.0 0.024 -angle FFFF 0702 FFFF ?? 180.0 0.080 -angle FFFF 0701 FFFF ?? 120.0 0.040 -angle FFFF 0700 FFFF ?? 109.5 0.040 -angle FFFF 0704 FFFF ?? 109.5 0.010 -angle FFFF 0705 FFFF ?? 120.0 0.020 -angle FFFF 0703 FFFF ?? 120.0 0.020 -angle FFFF 0800 FFFF ?? 109.5 0.020 -angle FFFF 0F00 FFFF ?? 109.5 0.020 -angle FFFF 1001 FFFF ?? 110.5 0.040 -angle FFFF 1000 FFFF ?? 97.0 0.020 - -// torsion parameters 09.05.2000 (based on Tripos 5.2 and MMFF94) -// [id #1] [id #2] [id #3] [id #4] [bt12][bt23][bt34] [k] [n] [s] -// -// ordering should be made similarly as in parameters1.txt!!!!!!! -// original Tripos 5.2 did not contain all these bond types here... -// -// [k] = kcal/mol (rotational barrier ???) - -torsion 0801 0601 0600 0600 ?S? 0.700 - 3.0 -torsion 0601 0600 0600 0601 ?S? 0.040 + 3.0 -torsion 0601 0600 0600 0600 ?S? 0.126 + 3.0 -torsion 0600 0600 0600 0600 ?S? 0.500 + 3.0 -torsion 0601 0601 0600 0601 ?S? 0.126 - 3.0 -torsion 0601 0601 0600 0100 ?S? 0.273 - 3.0 -torsion 0600 0601 0600 0601 ?S? 0.126 + 3.0 -torsion 0600 0601 0600 0600 ?S? 0.126 + 3.0 -torsion 0600 0601 0600 0100 ?S? 0.274 + 3.0 -torsion 0100 0601 0600 0601 ?S? 0.274 + 3.0 -torsion 0100 0601 0600 0600 ?S? 0.274 + 3.0 -torsion 0100 0601 0600 0100 ?S? 0.274 + 3.0 -torsion 0601 0601 0600 0600 ?S? 0.126 - 3.0 -torsion FFFF 0601 0600 0601 ?S? 0.126 + 3.0 -torsion FFFF 0601 0600 0600 ?S? 0.126 + 3.0 -torsion FFFF 0601 0600 0100 ?S? 0.274 + 3.0 -torsion FFFF 0600 0600 0100 ?S? 0.320 + 3.0 -torsion 0601 0601 0600 FFFF ?S? 0.126 - 3.0 -torsion 0600 0601 0600 FFFF ?S? 0.126 + 3.0 -torsion 0100 0601 0600 FFFF ?S? 0.274 + 3.0 -torsion FFFF 0602 0602 FFFF ?T? 0.000 + 1.0 -torsion FFFF 0602 0602 FFFF ?S? 0.000 + 1.0 -torsion FFFF 0602 0601 FFFF ?S? 0.000 + 1.0 -torsion FFFF 0602 0601 FFFF ?D? 0.000 + 1.0 -torsion FFFF 0601 0601 FFFF ?D? 12.500 - 2.0 -torsion FFFF 0601 0601 FFFF ?S? 1.424 - 2.0 -torsion FFFF 0602 0600 FFFF ?S? 0.000 + 1.0 -torsion FFFF 0601 0600 FFFF ?S? 0.120 - 3.0 -torsion FFFF 0600 0600 FFFF ?S? 0.200 + 3.0 -torsion FFFF 0602 0603 FFFF ?S? 0.000 + 1.0 -torsion FFFF 0601 0603 FFFF ?S? 1.600 - 2.0 -torsion FFFF 0600 0603 FFFF ?S? 0.120 - 3.0 -torsion FFFF 0603 0603 FFFF ?C? 2.000 - 2.0 -torsion FFFF 0603 0603 FFFF ?S? 0.600 - 2.0 -torsion FFFF 0602 0701 FFFF ?S? 0.000 + 1.0 -torsion FFFF 0602 0701 FFFF ?D? 0.000 + 1.0 -torsion FFFF 0601 0701 FFFF ?D? 12.000 - 2.0 -torsion FFFF 0601 0701 FFFF ?S? 12.000 - 2.0 -torsion FFFF 0600 0701 FFFF ?S? 0.400 - 3.0 -torsion FFFF 0603 0701 FFFF ?S? 1.600 - 2.0 -torsion FFFF 0701 0701 FFFF ?D? 1.600 - 2.0 -torsion FFFF 0701 0701 FFFF ?S? 1.600 - 2.0 -torsion FFFF 0601 0700 FFFF ?S? 0.120 - 3.0 -torsion FFFF 0600 0700 FFFF ?S? 0.200 + 3.0 -torsion FFFF 0603 0700 FFFF ?S? 0.120 - 3.0 -torsion FFFF 0700 0700 FFFF ?S? 0.200 + 3.0 -torsion FFFF 0601 0705 FFFF ?S? 6.460 - 2.0 -torsion FFFF 0600 0705 FFFF ?S? 0.200 + 3.0 -torsion FFFF 0603 0705 FFFF ?S? 1.600 - 2.0 -torsion FFFF 0701 0705 FFFF ?S? 1.600 - 2.0 -torsion FFFF 0700 0705 FFFF ?S? 0.120 - 3.0 -torsion FFFF 0705 0705 FFFF ?S? 1.600 - 2.0 -torsion FFFF 0603 0703 FFFF ?C? 1.600 - 2.0 -torsion FFFF 0601 0800 FFFF ?S? 5.800 - 2.0 -torsion FFFF 0600 0800 FFFF ?S? 1.200 + 3.0 -torsion FFFF 0603 0800 FFFF ?S? 1.200 - 2.0 -torsion FFFF 0701 0800 FFFF ?S? 1.000 + 2.0 -torsion FFFF 0700 0800 FFFF ?S? 0.200 + 3.0 -torsion FFFF 0601 0F00 FFFF ?S? 1.000 - 2.0 -torsion FFFF 0600 0F00 FFFF ?S? 0.400 + 3.0 -torsion FFFF 0603 0F00 FFFF ?S? 1.000 + 3.0 -torsion FFFF 0800 0F00 FFFF ?S? 0.400 + 3.0 -torsion FFFF 0601 1001 FFFF ?D? 1.000 - 2.0 -torsion FFFF 0600 1001 FFFF ?S? 0.400 + 3.0 -torsion FFFF 0603 1001 FFFF ?S? 1.000 + 3.0 -torsion FFFF 0700 1001 FFFF ?S? 0.400 + 3.0 -torsion FFFF 0601 1000 FFFF ?S? 1.000 - 2.0 -torsion FFFF 0600 1000 FFFF ?S? 0.400 + 3.0 -torsion FFFF 0603 1000 FFFF ?S? 1.000 + 3.0 -torsion FFFF 1000 1000 FFFF ?S? 4.000 + 3.0 - -// lenjon-parameters 09.05.2000 (based on Tripos 5.2 and MMFF94) -// [id] [r] [k] -// -// [r] = Å -// [k] = kcal/mol - -vdw 0100 1.50 0.042 -vdw 0600 1.70 0.107 -vdw 0601 1.70 0.107 -vdw 0602 1.70 0.107 -vdw 0603 1.70 0.107 -vdw 0604 1.70 0.107 -vdw 0605 1.70 0.107 -vdw 0700 1.55 0.095 -vdw 0701 1.55 0.095 -vdw 0702 1.55 0.095 -vdw 0703 1.55 0.095 -vdw 0704 1.55 0.095 -vdw 0705 1.55 0.095 -vdw 0800 1.52 0.116 -vdw 0801 1.52 0.116 -vdw 0900 1.47 0.109 -vdw 0F00 1.80 0.314 -vdw 1000 1.80 0.314 -vdw 1001 1.80 0.314 -vdw 1002 1.80 0.314 -vdw 1003 1.80 0.314 -vdw 1100 1.75 0.314 -vdw 2300 1.85 0.434 -vdw 3500 1.98 0.623 -vdw FFFF 1.50 0.042 - -// atomic charge parameters 09.05.2000 (based on Tripos 5.2 and MMFF94) -// [id #1] [id #2] [delta] -// -// THE NUMERICAL VALUES HERE ARE NOT PROPERLY CHECKED!!! -// -// sign of [delta] is inverted if order of atoms is switched... -// sign of [delta] is inverted if order of atoms is switched... -// sign of [delta] is inverted if order of atoms is switched... - -charge 0601 0100 S +0.100 -charge 0602 0100 S +0.200 -charge 0603 0100 S +0.100 -charge 0604 0100 S +0.050 -charge 0700 0100 S +0.100 -charge 0701 0100 S +0.200 -charge 0702 0100 S +0.250 -charge 0703 0100 S +0.250 -charge 0704 0100 S +0.200 -charge 0705 0100 S +0.150 -charge 0800 0100 S +0.250 -charge 0801 0601 D +0.100 -charge 0900 0100 S +0.500 -charge 0900 0600 S +0.125 -charge 1002 0801 D +0.200 -charge 1003 0801 D +0.200 -charge 1100 0600 S +0.150 -charge 2300 0600 S +0.175 -charge 3500 0600 S +0.200 - -