Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite-1.0.1/data/OpenBabel/mmffvdw.par @ 9:2cff9609f2c7
Uploaded
| author | marcel |
|---|---|
| date | Tue, 15 Nov 2011 10:40:26 -0500 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.0.1/data/OpenBabel/mmffvdw.par Tue Nov 15 10:40:26 2011 -0500 @@ -0,0 +1,105 @@ +* +* Copyright (c) Merck and Co., Inc., 1994 +* All Rights Reserved +* +* power B Beta DARAD DAEPS +* 0.25 0.2 12. 0.8 0.5 +* +* type alpha-i N-i A-i G-i DA Symb Origin +*------------------------------------------------------------ + 1 1.050 2.490 3.890 1.282 - CR E94 + 2 1.350 2.490 3.890 1.282 - C=C E94 + 3 1.100 2.490 3.890 1.282 - C=O E94 + 4 1.300 2.490 3.890 1.282 - CSP E94 + 5 0.250 0.800 4.200 1.209 - HC C94 + 6 0.70 3.150 3.890 1.282 A OR C94 + 7 0.65 3.150 3.890 1.282 A O=C C94 + 8 1.15 2.820 3.890 1.282 A NR C94 + 9 0.90 2.820 3.890 1.282 A N=C C94 + 10 1.000 2.820 3.890 1.282 A NC=O E94 + 11 0.35 3.480 3.890 1.282 A F C94 + 12 2.300 5.100 3.320 1.345 A CL E94 + 13 3.400 6.000 3.190 1.359 A BR E94 + 14 5.500 6.950 3.080 1.404 A I E94 + 15 3.00 4.800 3.320 1.345 A S C94 + 16 3.900 4.800 3.320 1.345 A S=C E94 + 17 2.700 4.800 3.320 1.345 - SO E94 + 18 2.100 4.800 3.320 1.345 - SO2 E94 + 19 4.500 4.200 3.320 1.345 - SI E94 + 20 1.050 2.490 3.890 1.282 - CR3R E94 + 21 0.150 0.800 4.200 1.209 D HOR C94 + 22 1.100 2.490 3.890 1.282 - CR3R E94 + 23 0.150 0.800 4.200 1.209 D HNR C94 + 24 0.150 0.800 4.200 1.209 D HOCO C94 + 25 1.600 4.500 3.320 1.345 - PO4 E94 + 26 3.600 4.500 3.320 1.345 A P E94 + 27 0.150 0.800 4.200 1.209 D HN=C C94 + 28 0.150 0.800 4.200 1.209 D HNCO C94 + 29 0.150 0.800 4.200 1.209 D HOCC C94 + 30 1.350 2.490 3.890 1.282 - CE4R E94 + 31 0.150 0.800 4.200 1.209 D HOH C94 + 32 0.75 3.150 3.890 1.282 A O2CM C94 + 33 0.150 0.800 4.200 1.209 D HOS C94 + 34 1.00 2.820 3.890 1.282 - NR+ C94 + 35 1.50 3.150 3.890 1.282 A OM X94 + 36 0.150 0.800 4.200 1.209 D HNR+ C94 + 37 1.350 2.490 3.890 1.282 - CB E94 + 38 0.85 2.820 3.890 1.282 A NPYD C94 + 39 1.10 2.820 3.890 1.282 - NPYL C94 + 40 1.00 2.820 3.890 1.282 A NC=C E94 + 41 1.100 2.490 3.890 1.282 - CO2M C94 + 42 1.000 2.820 3.890 1.282 A NSP E94 + 43 1.000 2.820 3.890 1.282 A NSO2 E94 + 44 3.00 4.800 3.320 1.345 A STHI C94 + 45 1.150 2.820 3.890 1.282 - NO2 E94 + 46 1.300 2.820 3.890 1.282 - N=O E94 + 47 1.000 2.820 3.890 1.282 A NAZT X94 + 48 1.200 2.820 3.890 1.282 A NSO X94 + 49 1.00 3.150 3.890 1.282 - O+ X94 + 50 0.150 0.800 4.200 1.209 D HO+ C94 + 51 0.400 3.150 3.890 1.282 - O=+ E94 + 52 0.150 0.800 4.200 1.209 D HO=+ C94 + 53 1.000 2.820 3.890 1.282 - =N= X94 + 54 1.30 2.820 3.890 1.282 - N+=C C94 + 55 0.80 2.820 3.890 1.282 - NCN+ E94 + 56 0.80 2.820 3.890 1.282 - NGD+ E94 + 57 1.000 2.490 3.890 1.282 - CNN+ E94 + 58 0.80 2.820 3.890 1.282 - NPD+ E94 + 59 0.65 3.150 3.890 1.282 A OFUR C94 + 60 1.800 2.490 3.890 1.282 A C%- E94 + 61 0.800 2.820 3.890 1.282 A NR% E94 + 62 1.300 2.820 3.890 1.282 A NM X94 + 63 1.350 2.490 3.890 1.282 - C5A E94 + 64 1.350 2.490 3.890 1.282 - C5B E94 + 65 1.000 2.820 3.890 1.282 A N5A E94 + 66 0.75 2.820 3.890 1.282 A N5B C94 + 67 0.950 2.82 3.890 1.282 A N2OX X94 + 68 0.90 2.82 3.890 1.282 A N3OX C94 + 69 0.950 2.82 3.890 1.282 A NPOX C94 + 70 0.87 3.150 3.890 1.282 A OH2 C94 + 71 0.150 0.800 4.200 1.209 D HS C94 + 72 4.000 4.800 3.320 1.345 A SM X94 + 73 3.000 4.800 3.320 1.345 - SMO2 X94 + 74 3.000 4.800 3.320 1.345 - =S=O X94 + 75 4.000 4.500 3.320 1.345 A -P=C X94 + 76 1.200 2.820 3.890 1.282 A N5M X94 + 77 1.500 5.100 3.320 1.345 A CLO4 X94 + 78 1.350 2.490 3.890 1.282 - C5 X94 + 79 1.000 2.820 3.890 1.282 A N5 X94 + 80 1.000 2.490 3.890 1.282 - CIM+ C94 + 81 0.80 2.820 3.890 1.282 - NIM+ C94 + 82 0.950 2.82 3.890 1.282 A N5OX X94 + 87 0.45 6. 4. 1.4 - FE+2 X94 + 88 0.55 6. 4. 1.4 - FE+3 X94 + 89 1.4 3.48 3.890 1.282 A F- X94 + 90 4.5 5.100 3.320 1.345 A CL- X94 + 91 6.0 6.000 3.190 1.359 A BR- X94 + 92 0.15 2. 4. 1.3 - LI+ X94 + 93 0.4 3.5 4. 1.3 - NA+ X94 + 94 1.0 5. 4. 1.3 - K+ X94 + 95 0.43 6. 4. 1.4 - ZN+2 X94 + 96 0.9 5. 4. 1.4 - CA+2 X94 + 97 0.35 6. 4. 1.4 - CU+1 X94 + 98 0.40 6. 4. 1.4 - CU+2 X94 + 99 0.35 3.5 4. 1.3 - MG+2 X94 +$