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HyperChemÈí¼þÖÐScriptµÄ³£ÓÃÓï¾ä×¢½â 1. ¼ÆËã·½·¨¼°²ÎÊýÉ趨 calculation-method item ¼ÆËã·½·¨É趨 item: MolecularMechanics, SemiEmpirical, AbInitio, DFT molecular-mechanics-method item ·Ö×ÓÁ¦Ñ§·½·¨É趨 item: mm+, amber, bio+, opls, amber94, charmm22, tndo optim-max-cycles x ÓÅ»¯×î´óµü´ú´ÎÊýxÉ趨 optim-convergence goal ÓÅ»¯ÊÕÁ²Ä¿±êgoalÉ趨 optim-converged·µ»ØÊÇ·ñÊÕÁ²(true/false) optim-algorithm item ÓÅ»¯Ëã·¨É趨 item: PolakRibiere, NewtonRaphson, etc. assign-basisset item abinitio¼ÆËã»ù×éÉ趨 item: 3-21G, STO-3G, etc. semi-empirical-method item °ë¾Ñ鼯Ëã·½·¨É趨 item: am1, pm3, extendedhuckel, cndo, indo, zindos, mndod, tndo, etc. accelerate-scf-convergence true/false ÊÇ·ñ¼ÓËÙSCFÊÕÁ² scf-convergence goal SCFÊÕÁ²Ä¿±êgoalÉ趨 max-iterations n SCF¼ÆËãµÄ×î´óµü´ú´ÎÊýnÉ趨 2. ¼ÆËã½á¹ûÊä³ö omsgs-to-file filename ½«ÐÅÏ¢Êä³öµ½filenameÎļþ append-omsgs-to-file filename ½«ÐÅÏ¢×·¼Óµ½filenameÎļþ omsgs-not-to-file ¹Ø±ÕÊä³öÎļþ query-response-has-tag yes/no ÌáÈ¡µÄÐÅÏ¢»ØÏÔ¿ª¹Ø query-value HSV ÌáȡϵͳÊý¾Ý½á¹¹ÖеÄÐÅÏ¢²¢µ¥ÐÐÊä³ö HSV: current-file-name, coordinates, dipole-moment, dipole-moment-components total-energy, heat-of-formation, scf-binding-energy, scf-core-energy, scf-electronic-energy start-logging HyperChemÔËÐмǼ¿ªÆô stop-logging HyperChemÔËÐмǼ¹Ø±Õ export-property-file filename ½«·Ö×Ó¹ìµÀÐÅϢдÈëfilenameÎļþ 3. ·Ö×ӽṹ¼°ÆäÎļþ²Ù×÷ file-format item ¶¨Òå·Ö×ӽṹÎļþ¸ñʽ item: hin, mol, zmt, ent, skc, xyz, ml2 open-file filename ¶ÁÈëfilename·Ö×ӽṹÎļþ write-file filename ½«·Ö×ӽṹдÈëfilenameÎļþ menu-build-add-hydrogens ¸ø·Ö×Ó¼ÓÇâ menu-build-model-build ¸ø·Ö×Ó¼ÓÇâ²¢¹æ¸ñ»¯ do-optimization ½øÐÐÓÅ»¯²Ù×÷ do-single-point ½øÐе¥µã¼ÆËã do-molecular-dynamics½øÐзÖ×Ó¶¯Á¦Ñ§²Ù×÷ 4. ÆÁÄ»ÏÔʾÉèÖà screen-refresh-period n ÆÁĻˢÐÂÖÜÆÚ atom-labels item Ô×Ó±êʶÉ趨 item: none, number, symbol, name, charge, etc. show-hydrogens yes/no ·Ö×ÓÖÐÇâÏÔʾ¿ª¹Ø show-multiple-bonds yes/no·Ö×ÓÖÐÖØ¼üÏÔʾ¿ª¹Ø request string µ¯³ö´°¿Ú²¢ÏÔʾÓÉË«ÒýºÅ±í´ïµÄ×Ö·û´®string 5. ÆäËü read-script filename ¶ÁÈ¡ÃûΪfilenameµÄscriptÎļþ exit-script Í˳öscript ʵÀý: example.scr calculation-method molecular-mechanics molecular-mechanics-method mm+ optim-max-cycles 2048 optim-convergence 0.1 optim-algorithm PolakRibiere omsgs-to-file results.txt query-response-has-tag no file-format mol open-file 000A-0001.mol menu-build-model-build do-optimization query-value total-energy file-format zmt write-file 000A-0001.zmt omsgs-not-to-file exit-script |
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