📄 mmffvdw.prm
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Start * * 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 *------------------------------------------------------------vdw C 1.050 2.490 3.890 1.282 - CR E94vdw Csp2 1.350 2.490 3.890 1.282 - C=C E94vdw C= 1.100 2.490 3.890 1.282 - C=O E94vdw Csp 1.300 2.490 3.890 1.282 - CSP E94vdw HC 0.250 0.800 4.200 1.209 - HC C94vdw O 0.70 3.150 3.890 1.282 A OR C94vdw O= 0.65 3.150 3.890 1.282 A O=C C94vdw N 1.15 2.820 3.890 1.282 A NR C94vdw N=C 0.90 2.820 3.890 1.282 A N=C C94vdw NC=O 1.000 2.820 3.890 1.282 A NC=O E94vdw F 0.35 3.480 3.890 1.282 A F C94vdw CL 2.300 5.100 3.320 1.345 A CL E94vdw BR 3.400 6.000 3.190 1.359 A BR E94vdw I 5.500 6.950 3.080 1.404 A I E94vdw S 3.00 4.800 3.320 1.345 A S C94vdw S=C 3.900 4.800 3.320 1.345 A S=C E94vdw >SN 2.700 4.800 3.320 1.345 - SO E94vdw SO2 2.100 4.800 3.320 1.345 - SO2 E94vdw SI 4.500 4.200 3.320 1.345 - SI E94vdw CR4R 1.050 2.490 3.890 1.282 - CR3R E94vdw HO 0.150 0.800 4.200 1.209 D HOR C94vdw CR3R 1.100 2.490 3.890 1.282 - CR3R E94vdw HN 0.150 0.800 4.200 1.209 D HNR C94vdw HOCO 0.150 0.800 4.200 1.209 D HOCO C94vdw PTET 1.600 4.500 3.320 1.345 - PO4 E94vdw P 3.600 4.500 3.320 1.345 A P E94vdw HN=C 0.150 0.800 4.200 1.209 D HN=C C94vdw HN2 0.150 0.800 4.200 1.209 D HNCO C94vdw HOCC 0.150 0.800 4.200 1.209 D HOCC C94vdw CE4R 1.350 2.490 3.890 1.282 - CE4R E94vdw HOH 0.150 0.800 4.200 1.209 D HOH C94vdw OX 0.75 3.150 3.890 1.282 A O2CM C94vdw HOS 0.150 0.800 4.200 1.209 D HOS C94vdw N+ 1.00 2.820 3.890 1.282 - NR+ C94vdw OM 1.50 3.150 3.890 1.282 A OM X94vdw HN+ 0.150 0.800 4.200 1.209 D HNR+ C94vdw Car 1.350 2.490 3.890 1.282 - CB E94vdw NPYD 0.85 2.820 3.890 1.282 A NPYD C94vdw NPYL 1.10 2.820 3.890 1.282 - NPYL C94vdw NC=C 1.00 2.820 3.890 1.282 A NC=C E94vdw CO2M 1.100 2.490 3.890 1.282 - CO2M C94vdw NSP 1.000 2.820 3.890 1.282 A NSP E94vdw NC#N 1.000 2.820 3.890 1.282 A NSO2 E94vdw Sthi 3.00 4.800 3.320 1.345 A STHI C94vdw NO3 1.150 2.820 3.890 1.282 - NO2 E94vdw N=O 1.300 2.820 3.890 1.282 - N=O E94vdw NAZT 1.000 2.820 3.890 1.282 A NAZT X94vdw NSO 1.200 2.820 3.890 1.282 A NSO X94vdw O+ 1.00 3.150 3.890 1.282 - O+ X94vdw HO+ 0.150 0.800 4.200 1.209 D HO+ C94vdw O=+ 0.400 3.150 3.890 1.282 - O=+ E94vdw HO=+ 0.150 0.800 4.200 1.209 D HO=+ C94vdw =N= 1.000 2.820 3.890 1.282 - =N= X94vdw N+= 1.30 2.820 3.890 1.282 - N+=C C94vdw NCN+ 0.80 2.820 3.890 1.282 - NCN+ E94vdw NGD+ 0.80 2.820 3.890 1.282 - NGD+ E94vdw CNN+ 1.000 2.490 3.890 1.282 - CNN+ E94vdw NPD+ 0.80 2.820 3.890 1.282 - NPD+ E94vdw Oar 0.65 3.150 3.890 1.282 A OFUR C94vdw C% 1.800 2.490 3.890 1.282 A C%- E94vdw NR% 0.800 2.820 3.890 1.282 A NR% E94vdw NM 1.300 2.820 3.890 1.282 A NM X94vdw C5A 1.350 2.490 3.890 1.282 - C5A E94vdw C5B 1.350 2.490 3.890 1.282 - C5B E94vdw N5A 1.000 2.820 3.890 1.282 A N5A E94vdw N5B 0.75 2.820 3.890 1.282 A N5B C94vdw N2OX 0.950 2.82 3.890 1.282 A N2OX X94vdw N3OX 0.90 2.82 3.890 1.282 A N3OX C94vdw NPOX 0.950 2.82 3.890 1.282 A NPOX C94vdw OH2 0.87 3.150 3.890 1.282 A OH2 C94vdw HP 0.150 0.800 4.200 1.209 D HS C94vdw SX 4.000 4.800 3.320 1.345 A SM X94vdw SO2M 3.000 4.800 3.320 1.345 - SMO2 X94vdw =SO 3.000 4.800 3.320 1.345 - =S=O X94vdw -P=C 4.000 4.500 3.320 1.345 A -P=C X94vdw N5M 1.200 2.820 3.890 1.282 A N5M X94vdw CL04 1.500 5.100 3.320 1.345 A CLO4 X94vdw C5 1.350 2.490 3.890 1.282 - C5 X94vdw N5 1.000 2.820 3.890 1.282 A N5 X94vdw CIM+ 1.000 2.490 3.890 1.282 - CIM+ C94vdw N5+ 0.80 2.820 3.890 1.282 - NIM+ C94vdw N5OX 0.950 2.82 3.890 1.282 A N5OX X94vdw FE+2 0.45 6. 4. 1.4 - FE+2 X94vdw FE+3 0.55 6. 4. 1.4 - FE+3 X94vdw F- 1.4 3.48 3.890 1.282 A F- X94vdw CL- 4.5 5.100 3.320 1.345 A CL- X94vdw BR- 6.0 6.000 3.190 1.359 A BR- X94vdw LI+ 0.15 2. 4. 1.3 - LI+ X94vdw NA+ 0.4 3.5 4. 1.3 - NA+ X94vdw K+ 1.0 5. 4. 1.3 - K+ X94vdw ZN+2 0.43 6. 4. 1.4 - ZN+2 X94vdw CA+2 0.9 5. 4. 1.4 - CA+2 X94vdw CU+1 0.35 6. 4. 1.4 - CU+1 X94vdw CU+2 0.40 6. 4. 1.4 - CU+2 X94vdw MG+2 0.35 3.5 4. 1.3 - MG+2 X94$⌨️ 快捷键说明
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