{"id":1381,"date":"2006-12-13T11:13:58","date_gmt":"2006-12-13T11:13:58","guid":{"rendered":""},"modified":"-0001-11-30T00:00:00","modified_gmt":"-0001-11-29T21:00:00","slug":"hyperchemde-mutlu-son","status":"publish","type":"post","link":"https:\/\/www.emresururi.com\/blogs\/sururi\/2006\/12\/13\/hyperchemde-mutlu-son\/","title":{"rendered":"HyperChem&#8217;de mutlu son"},"content":{"rendered":"<p>D\u00fcn, MM+ <i>force field<\/i>&#8216;in en zorlu k\u0131sm\u0131 olan ba\u011f enerjileri hesaplar\u0131n\u0131 tamam\u0131yla \u00e7\u00f6zd\u00fcm. Geriye a\u00e7\u0131, torsion filan kald\u0131 ama ba\u011f k\u0131sm\u0131n\u0131 hallettikten sonra pek bir sorun \u00e7\u0131karacaklar\u0131n\u0131 sanmam. HyperChem, daha evvel bahsetti\u011fim \u00fczere, b\u00fct\u00fcn hesap y\u00f6ntemlerini d\u00fcr\u00fcst\u00e7e a\u00e7\u0131klam\u0131\u015f ama uygulama a\u015famas\u0131na ge\u00e7ince, asl\u0131nda hi\u00e7 de yapt\u0131klar\u0131n\u0131 s\u00f6yledikleri \u015fekilde yapmad\u0131klar\u0131n\u0131 h\u00fcsranla fark edip, tersten giderek form\u00fcllerine ula\u015ft\u0131m. \u015eu g\u00fczellere bir bak\u0131n derim:<\/p>\n<p><center><img decoding=\"async\" src=\"images\/graphite.jpg\" alt=\"biraz bozuk bir grafit\"><br \/><b>HyperChem:<\/b><br \/>\nSingle Point, MolecularMechanics, molecule = D:\\cpp\\depo\\graphite.ent.<br \/>\nmmplus<br \/>\nDefault parameters being used for torsions&#8230;<br \/>\nDefault parameters being used for stretches&#8230;<br \/>\nDefault parameters being used for van der Waals&#8230;<br \/>\nDefault parameters being used for bends&#8230;<br \/>\n<b>Total Energy=7339.045898 <\/b>Gradient=128.656143.<br \/>\nBond=7339.05   Angle=0   Dihedral=0 Vdw=0   Stretch-bend=0   Electrostatic=0.<\/p>\n<p><b>Benim Program:<\/b>[&#8230;]<br \/>\n599 &#8211; 598       Enerji &#8211;> 2.560039<br \/>\nMesafe: 1.535771<br \/>\nMesafe-l0: 0.035771<br \/>\nmmswitch = 1.000000<br \/>\nmms parantez : 0.928458<br \/>\n600 &#8211; 599       Enerji &#8211;> 0.427327<\/p>\n<p>EBAG = 7339.047413 | EANG = 0.000000 | EVDW = 0.000000 | ESTB = 0.000000<br \/>\n<b>TOPLAM = 7339.047413<\/b><br \/>\nGRAD = 0.000000<br \/>\n<\/center><\/p>\n<p><center><img decoding=\"async\" src=\"images\/absurd1.jpg\" alt=\"epey rastlant\u0131sal bir yap\u0131\"><\/center><\/p>\n<p><center><img decoding=\"async\" src=\"images\/absurd2.jpg\" alt=\"epey rastlant\u0131sal bir yap\u0131\"><br \/><b>HyperChem:<\/b><br \/>\nSingle Point, MolecularMechanics, molecule = D:\\cpp\\depo\\sil.ent.<br \/>\nmmplus<br \/>\nDefault parameters being used for torsions&#8230;<br \/>\nDefault parameters being used for stretches&#8230;<br \/>\nDefault parameters being used for van der Waals&#8230;<br \/>\nDefault parameters being used for bends&#8230;<br \/>\n<b>Total Energy=110841.625000<\/b> Gradient=2234.989502.<br \/>\nBond=110842   Angle=0   Dihedral=0 Vdw=0   Stretch-bend=0   Electrostatic=0.<\/p>\n<p><b>Benim Program:<\/b><br \/>\n18 &#8211;  17       Enerji &#8211;> 7.701890<br \/>\nMesafe: 1.789839<br \/>\nMesafe-l0: 0.249839<br \/>\nmmswitch = 0.926193<br \/>\nmms parantez : 0.537201<br \/>\n 19 &#8211;  18       Enerji &#8211;> 12.061432<\/p>\n<p>\nEBAG = 110841.625965 | EANG = 0.000000 | EVDW = 0.000000 | ESTB = 0.000000<br \/>\n<b>TOPLAM = 110841.625965<\/b> GRAD = 0.000000<br \/>\n<\/center><\/p>\n","protected":false},"excerpt":{"rendered":"<p>D\u00fcn, MM+ force field&#8216;in en zorlu k\u0131sm\u0131 olan ba\u011f enerjileri hesaplar\u0131n\u0131 tamam\u0131yla \u00e7\u00f6zd\u00fcm. Geriye a\u00e7\u0131, torsion filan kald\u0131 ama ba\u011f k\u0131sm\u0131n\u0131 hallettikten sonra pek bir sorun \u00e7\u0131karacaklar\u0131n\u0131 sanmam. HyperChem, daha evvel bahsetti\u011fim \u00fczere, b\u00fct\u00fcn hesap y\u00f6ntemlerini d\u00fcr\u00fcst\u00e7e a\u00e7\u0131klam\u0131\u015f ama uygulama a\u015famas\u0131na ge\u00e7ince, asl\u0131nda hi\u00e7 de yapt\u0131klar\u0131n\u0131 s\u00f6yledikleri \u015fekilde yapmad\u0131klar\u0131n\u0131 h\u00fcsranla fark edip, tersten giderek form\u00fcllerine &hellip; <a href=\"https:\/\/www.emresururi.com\/blogs\/sururi\/2006\/12\/13\/hyperchemde-mutlu-son\/\" class=\"more-link\">Okumaya devam et<span class=\"screen-reader-text\"> &#8220;HyperChem&#8217;de mutlu son&#8221;<\/span><\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":[],"categories":[8],"tags":[],"_links":{"self":[{"href":"https:\/\/www.emresururi.com\/blogs\/sururi\/wp-json\/wp\/v2\/posts\/1381"}],"collection":[{"href":"https:\/\/www.emresururi.com\/blogs\/sururi\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.emresururi.com\/blogs\/sururi\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.emresururi.com\/blogs\/sururi\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.emresururi.com\/blogs\/sururi\/wp-json\/wp\/v2\/comments?post=1381"}],"version-history":[{"count":0,"href":"https:\/\/www.emresururi.com\/blogs\/sururi\/wp-json\/wp\/v2\/posts\/1381\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.emresururi.com\/blogs\/sururi\/wp-json\/wp\/v2\/media?parent=1381"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.emresururi.com\/blogs\/sururi\/wp-json\/wp\/v2\/categories?post=1381"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.emresururi.com\/blogs\/sururi\/wp-json\/wp\/v2\/tags?post=1381"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}