Title | Page | Points |
Modeling Caffeine | caffeine_model_en.htm caffeine_model_en.mp4 | replace parts by [Rep] or right click; ring formation by [-C5H4]; transform to indenyl ring by [clean]; replace atoms by [Chng]. |
Adding new Parts. | caffeine_parts_en.htm caffeine_parts_en.mp4 | Parts addition menu. |
MOPAC calculation and MO display;styrene molecule. | styrene_mo_en.htm styrene_mo_en.mp4 | MOPAC6 calculation through MOP6W70. read *.mgf file, display energy levels and MO. |
Vibration analysis by MOPAC;water molecule | h2o_force_en.htm h2o_force_en.mp4 | calculate by Force after structure optimization. |
Optimization and vibration analysis by WinGAMESS; water molecule. | h2o_gamess_opt_en.htm h2o_gamess_opt_en.mp4 h2o_gamess_hes_en.htm h2o_gamess_hes_en.mp4 | optimize structure by RUNTYP=OPTIMIZE, and then vibration analysis by RUNTYP=HESSIAN. |
Hexahelicene | hexahelicene_model_en.htm hexahelicene_model_en.mp4 |
ring formation and cleaning up. |
UV,Vis. spectrum of acetone. | acetone.html | optimize structure by MOPAC, and then calculate by CNDO/S. |
Modeling C60. | c60_model1.html c60_model2.html c60_metal.html |
only [-C5H4] is used. delete hydrogen, add bonding, clean,move atom only onece,place metal atom outside and then move inside. |
Animation of Molecular Dynamics method. | md_sample.gld md_sample.html |
Animation of the result of MD calculation possible. Please reffer to the file format of md_sample.gldCan be down loaded by right click. Extention should be .gld. Atom#112 is a dummy atom for display. |
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©2011 Norio Senda.