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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»ÏÔʾÉèÖÃ
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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