5/26/2014 WebMO Demo Server

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WebMO14.0isnowavailable
forfreedownload!
WebMO14.0Proand
Enterprisehaveavarietyof
additionalfeaturesandis
availableforpurchase.
TheWebMOappfor
iPad/iPhoneisnowavailable
ontheAppStore.
May26,2014
WebMODemoServer
TheWebMODemoServerisnowupandrunning!Loginasfollows:
Username:guest
Password:guest
JobTimeLimit:BecausetheWebMODemoServerisasharedresource,
jobsarelimitedtooneminute(60seconds)ofCPUtime!
JavaRequirementsforWebMO
WebMOrequiresawebbrowsertosupportJava2,LiveConnect,and
CascadingStyleSheettechnology.
Windows9X/ME/NT/2000/XP/Vista:WebMOworkswith
InternetExplorer,Firefox,andotherbrowsers.Sun'sJavaengine
version1.4orhigherisrequired.
MacOSX:WebMOworkswithSafari,Firefox,andotherbrowsers
onOSX10.3andhigher.Java1.4.2orhigherisrequired
(availablefromAppleasaSystemUpdate).Somebrowser
versionsrequireaplugintoenableLiveConnect(availablefrom
SourceForge.net).Instructionsforpre10.3arelinkedbelow.
Unix/Linux:WebMOworkswithFirefoxandotherbrowsers.Sun's
javaengineandapluginarerequired.
SeeWebMOsupportedwebbrowsersfordetailsandJavainstallation
instructions.
Tutorial
Thefollowinginstructionswillbuildtheformaldehydemolecule,optimize
itsgeometry,anddisplaytheresults:
1. LogintotheWebMODemoServerasUsername="guest"and
Password="guest"(noquotes)
2. IntheWebMOJobManagerpage,click"NewJob"
3. IntheBuildMoleculepage,intheWebMOEditorapplet:
Notethestatusline("BuildModeC...")clickinthemiddle
oftheapplettoinsertacarbonatom
Inthemenu,chooseBuild:Otomakeoxygenactivenote
thestatusline
ClickontheCatom,drag,andletupthemousebuttonto
5/26/2014 WebMO Demo Server
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insertabondtoanoxygenatom
DragbetweenCandOagaintochangethesinglebondtoa
doublebond
Inthemenu,chooseCleanUp:Comprehensivenotethat
hydrogensareadded,bondlengthsareidealized,andbond
anglesareidealized(WebMOknowsorganicchemistry!)
4. InthebottomrightcorneroftheBuildMoleculepage,clickthe
Continuearrow
5. IntheChooseComputationalEnginepage,clickMopac,andthen
clicktheContinuearrow
6. IntheConfigureMopacJobOptionspage:
SelectCalculation:GeometryOptimization
ClicktheContinuearrowtosubmityourjobnotethatyour
jobappearsintheWebMOJobManagerpage
7. IntheWebMOJobManagerpage,click"Refresh"toupdatethe
pagenotethatthejobStatusisComplete
8. Clickthejobtitle"CH2O"toarriveattheViewResultspagescroll
downtolookatyourCalculatedQuantitiesinparticular:
NotethecomputedSymmetry(C2V),HeatofFormation
(34.08kcal/mol),andDipoleMoment(2.16Debye)
NotethecomputedC=Obondorder(1.98)andCHbond
order(0.93)
ClickthePartialChargeViewicon(magnifyingglass)
IntheWebMOViewerapplet,clickO,shiftclickC,andshift
clickHlookatthestatuslinetoviewthecomputedOCH
bondangle
TotheleftoftheWebMOViewerapplet,clicktheRawOutput
linktoseewhatMopacactuallycalculated
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