Basis Set $+ html.Snippet("gui/snippets/input-combo", "name=NoSpherA2_basis@refine", "items=spy.NoSpherA2.getBasisListStr()", "value=spy.GetParam('snum.NoSpherA2.basis_name')", "onchange=spy.NoSpherA2.change_basisset(html.GetValue('~name~'))>>html.Update()") $- Method $+ html.Snippet("gui/snippets/input-combo", "name=NoSpherA2_method@refine", "items=spy.NoSpherA2.get_functional_list()", "value=spy.GetParam('snum.NoSpherA2.method')", "onchange=spy.SetParam('snum.NoSpherA2.method', html.GetValue('~name~'))") $- CPUs $+ html.Snippet("gui/snippets/input-combo", "name=NoSpherA2_cpus@refine", "items=spy.NoSpherA2.getCPUListStr()", "value=spy.GetParam('snum.NoSpherA2.ncpus')", "onchange=spy.SetParam('snum.NoSpherA2.ncpus', html.GetValue('~name~'))>>html.Update()") $- Mem(Gb) $+ html.Snippet("gui/snippets/input-text", "name=NoSpherA2_mem", "value=spy.GetParam('snum.NoSpherA2.mem')", "onchange=spy.SetParam('snum.NoSpherA2.mem', html.GetValue('~name~'))") $- #ignoreif --> Basis Set $+ html.Snippet("gui/snippets/input-combo", "name=NoSpherA2_basis@refine", "items='6-31G;6-31G**;6-311G;6-311G**;cc-pVDZ;extrabasis'", "value=spy.GetParam('snum.NoSpherA2.basis_name')", "onchange=spy.NoSpherA2.change_basisset(html.GetValue('~name~'))>>html.Update()") $- #ignoreif --> Charge Multiplicity $+ html.Snippet("gui/snippets/input-checkbox-td", "name=Iterative", "label=Iterative ", "checked=spy.GetParam('snum.NoSpherA2.full_HAR')", "oncheck=spy.SetParam('snum.NoSpherA2.full_HAR','True')>>html.Update()", "bgcolor=GetVar(HtmlTableRowBgColour)", "onuncheck=spy.SetParam('snum.NoSpherA2.full_HAR','False')>>html.Update()" ) $- Integr. Accuracy $+ html.Snippet("gui/snippets/input-checkbox-td", "name=H_Aniso", "label=H Aniso", "checked=spy.GetParam('snum.NoSpherA2.h_aniso')", "oncheck=spy.SetParam('snum.NoSpherA2.h_aniso','True')", "bgcolor=GetVar(HtmlTableRowBgColour)", "onuncheck=spy.SetParam('snum.NoSpherA2.h_aniso','False')" ) $- $+ html.Snippet("gui/snippets/input-checkbox-td", "name=H_Afix 0", "label=No Afix", "checked=spy.GetParam('snum.NoSpherA2.h_afix')", "oncheck=spy.SetParam('snum.NoSpherA2.h_afix','True')", "bgcolor=GetVar(HtmlTableRowBgColour)", "onuncheck=spy.SetParam('snum.NoSpherA2.h_afix','False')" ) $- $+ html.Snippet("gui/snippets/input-checkbox-td", "name=DISP", "label=DISP", "checked=spy.GetParam('snum.NoSpherA2.add_disp')", "oncheck=spy.SetParam('snum.NoSpherA2.add_disp','True')", "bgcolor=GetVar(HtmlTableRowBgColour)", "onuncheck=spy.SetParam('snum.NoSpherA2.add_disp','False')" ) $- Cluster r $+ html.Snippet("gui/snippets/input-text", "name=NoSpherA2_cluster_radius@refine", "value=spy.GetParam('snum.NoSpherA2.cluster_radius')", "onchange=spy.SetParam('snum.NoSpherA2.cluster_radius', html.GetValue('~name~'))") $- DIIS Conv. $+ html.Snippet("gui/snippets/input-combo", "name=NoSpherA2_DIIS@refine", "items='0.1;0.01;0.001;0.0001;0.00001'", "value=spy.GetParam('snum.NoSpherA2.DIIS')", "onchange=spy.SetParam('snum.NoSpherA2.DIIS', html.GetValue('~name~'))") $- $+ html.Snippet("gui/snippets/input-checkbox-td", "name=NoSpherA2_cluster_grow@refine", "label=Complete Cluster", "bgcolor=GetVar(HtmlTableRowBgColour)", "checked=spy.GetParam('snum.NoSpherA2.cluster_grow')", "oncheck=spy.SetParam('snum.NoSpherA2.cluster_grow','True')", "onuncheck=spy.SetParam('snum.NoSpherA2.cluster_grow','False')" ) $- #ignoreif --> SCF Thresh. $+ html.Snippet("gui/snippets/input-combo", "name=NoSpherA2_ORCA_SCF_Conv@refine", "items='SloppySCF;LooseSCF;NormalSCF;StrongSCF;TightSCF;VeryTightSCF;ExtremeSCF'", "value=spy.GetParam('snum.NoSpherA2.ORCA_SCF_Conv')", "onchange=spy.SetParam('snum.NoSpherA2.ORCA_SCF_Conv', html.GetValue('~name~'))") $- SCF Strategy $+ html.Snippet("gui/snippets/input-combo", "name=NoSpherA2_ORCA_SCF_Strategy@refine", "items='EasyConv;NormalConv;SlowConv;VerySlowConv'", "value=spy.GetParam('snum.NoSpherA2.ORCA_SCF_Strategy')", "onchange=spy.SetParam('snum.NoSpherA2.ORCA_SCF_Strategy', html.GetValue('~name~'))") $- Solvation $+ html.Snippet("gui/snippets/input-combo", "name=NoSpherA2_ORCA_Solvation@refine", "items='Vacuum;Water;Acetone;Acetonitrile;Ammonia;Benzene;CCl4;CH2CL2;Chloroform;Cyclohexane;DMF;DMSO;Ethanol;Hexane;Methanol;Octanol;Pyridine;THF;Toluene'", "value=spy.GetParam('snum.NoSpherA2.ORCA_Solvation')", "onchange=spy.SetParam('snum.NoSpherA2.ORCA_Solvation', html.GetValue('~name~'))") $- #ignoreif --> SCF Thresh. $+ html.Snippet("gui/snippets/input-combo", "name=NoSpherA2_ORCA_SCF_Conv@refine", "items='SloppySCF;LooseSCF;NormalSCF;StrongSCF;TightSCF;VeryTightSCF;ExtremeSCF'", "value=spy.GetParam('snum.NoSpherA2.ORCA_SCF_Conv')", "onchange=spy.SetParam('snum.NoSpherA2.ORCA_SCF_Conv', html.GetValue('~name~'))") $- Damping $+ html.Snippet("gui/snippets/input-combo", "name=NoSpherA2_pySCF_Damping@refine", "items='0.6;0.7;0.85;0.93'", "value=spy.GetParam('snum.NoSpherA2.pySCF_Damping')", "onchange=spy.SetParam('snum.NoSpherA2.pySCF_Damping', html.GetValue('~name~'))") $- Solvation $+ html.Snippet("gui/snippets/input-combo", "name=NoSpherA2_ORCA_Solvation@refine", "items='Vacuum;Water;Acetonitrile;Methanol;Ethanol;IsoQuinoline;Quinoline;Chloroform;DiethylEther;Dichloromethane;DiChloroEthane;CarbonTetraChloride;Benzene;Toluene;ChloroBenzene;NitroMethane;Heptane;CycloHexane;Aniline;Acetone;TetraHydroFuran;DiMethylSulfoxide;Argon;Krypton;Xenon;n-Octanol;1,1,1-TriChloroEthane;1,1,2-TriChloroEthane;1,2,4-TriMethylBenzene;1,2-DiBromoEthane;1,2-EthaneDiol;1,4-Dioxane;1-Bromo-2-MethylPropane;1-BromoOctane;1-BromoPentane;1-BromoPropane;1-Butanol;1-ChloroHexane;1-ChloroPentane;1-ChloroPropane;1-Decanol;1-FluoroOctane;1-Heptanol;1-Hexanol;1-Hexene;1-Hexyne;1-IodoButane;1-IodoHexaDecane;1-IodoPentane;1-IodoPropane;1-NitroPropane;1-Nonanol;1-Pentanol;1-Pentene;1-Propanol;2,2,2-TriFluoroEthanol;2,2,4-TriMethylPentane;2,4-DiMethylPentane;2,4-DiMethylPyridine;2,6-DiMethylPyridine;2-BromoPropane;2-Butanol;2-ChloroButane;2-Heptanone;2-Hexanone;2-MethoxyEthanol;2-Methyl-1-Propanol;2-Methyl-2-Propanol;2-MethylPentane;2-MethylPyridine;2-NitroPropane;2-Octanone;2-Pentanone;2-Propanol;2-Propen-1-ol;3-MethylPyridine;3-Pentanone;4-Heptanone;4-Methyl-2-Pentanone;4-MethylPyridine;5-Nonanone;AceticAcid;AcetoPhenone;a-ChloroToluene;Anisole;Benzaldehyde;BenzoNitrile;BenzylAlcohol;BromoBenzene;BromoEthane;Bromoform;Butanal;ButanoicAcid;Butanone;ButanoNitrile;ButylAmine;ButylEthanoate;CarbonDiSulfide;Cis-1,2-DiMethylCycloHexane;Cis-Decalin;CycloHexanone;CycloPentane;CycloPentanol;CycloPentanone;Decalin-mixture;DiBromomEthane;DiButylEther;DiEthylAmine;DiEthylSulfide;DiIodoMethane;DiIsoPropylEther;DiMethylDiSulfide;DiPhenylEther;DiPropylAmine;e-1,2-DiChloroEthene;e-2-Pentene;EthaneThiol;EthylBenzene;EthylEthanoate;EthylMethanoate;EthylPhenylEther;FluoroBenzene;Formamide;FormicAcid;HexanoicAcid;IodoBenzene;IodoEthane;IodoMethane;IsoPropylBenzene;m-Cresol;Mesitylene;MethylBenzoate;MethylButanoate;MethylCycloHexane;MethylEthanoate;MethylMethanoate;MethylPropanoate;m-Xylene;n-ButylBenzene;n-Decane;n-Dodecane;n-Hexadecane;n-Hexane;NitroBenzene;NitroEthane;n-MethylAniline;n-MethylFormamide-mixture;n,n-DiMethylAcetamide;n,n-DiMethylFormamide;n-Nonane;n-Octane;n-Pentadecane;n-Pentane;n-Undecane;o-ChloroToluene;o-Cresol;o-DiChloroBenzene;o-NitroToluene;o-Xylene;Pentanal;PentanoicAcid;PentylAmine;PentylEthanoate;PerFluoroBenzene;p-IsoPropylToluene;Propanal;PropanoicAcid;PropanoNitrile;PropylAmine;PropylEthanoate;p-Xylene;Pyridine;sec-ButylBenzene;tert-ButylBenzene;TetraChloroEthene;TetraHydroThiophene-s,s-dioxide;Tetralin;Thiophene;Thiophenol;trans-Decalin;TriButylPhosphate;TriChloroEthene;TriEthylAmine;Xylene-mixture;z-1,2-DiChloroEthene'", "value=spy.GetParam('snum.NoSpherA2.ORCA_Solvation')", "onchange=spy.SetParam('snum.NoSpherA2.ORCA_Solvation', html.GetValue('~name~'))") $- #ignoreif --> $+ html.Snippet("gui/snippets/input-checkbox-td", "name=tail", "label=Disulfide bonds", "checked=spy.GetParam('snum.NoSpherA2.ELMOdb.ssbond')", "oncheck=spy.SetParam('snum.NoSpherA2.ELMOdb.ssbond','True') >> html.Update()", "bgcolor=GetVar(HtmlTableRowBgColour)", "onuncheck=spy.SetParam('snum.NoSpherA2.ELMOdb.ssbond','False') >> html.Update()" ) $- Disulfide bond input $+ html.Snippet("gui/snippets/input-text", "multiline=true", "height=40", "name=ELMOdb_NT1_SSBONDINP", "value=spy.GetParam('snum.NoSpherA2.ELMOdb.ssbondinp')", "onchange=spy.SetParam('snum.NoSpherA2.ELMOdb.ssbondinp', html.GetValue('~name~'))") $- #ignoreif --> $+ html.Snippet("gui/snippets/input-checkbox-td", "name=tail", "label=Tailor made residues", "checked=spy.GetParam('snum.NoSpherA2.ELMOdb.tail')", "oncheck=spy.SetParam('snum.NoSpherA2.ELMOdb.tail','True') >> html.Update()", "bgcolor=GetVar(HtmlTableRowBgColour)", "onuncheck=spy.SetParam('snum.NoSpherA2.ELMOdb.tail','False') >> html.Update()" ) $- Information on tailor made residue $+ html.Snippet("gui/snippets/input-combo", "name=SET_SNUM_ELMODB_NTAIL", "items=spy.NoSpherA2.get_ntail_list()", "value=spy.GetParam('snum.NoSpherA2.ELMOdb.ntail')", "onchange=spy.SetParam('snum.NoSpherA2.ELMOdb.ntail', html.GetValue('~name~'))>>html.Update()") $- residue name $+ html.Snippet("gui/snippets/input-text", "name=ELMOdb_RESNAME", "value=spy.NoSpherA2.get_resname()", "onchange=spy.NoSpherA2.change_resname(html.GetValue('~name~'))") $- # of extrabasis atoms # of fragments $+ html.Snippet("gui/snippets/input-checkbox-td", "name=specac", "label=Special Amino Acid", "checked=spy.NoSpherA2.get_specac()", "bgcolor=GetVar(HtmlTableRowBgColour)", "oncheck=spy.NoSpherA2.change_specac('True')", "onuncheck=spy.NoSpherA2.change_specac('False')" ) $- $+ html.Snippet("gui/snippets/input-checkbox-td", "name=ncltd", "label=Nucleotide", "checked=spy.NoSpherA2.get_ncltd()", "bgcolor=GetVar(HtmlTableRowBgColour)", "oncheck=spy.NoSpherA2.change_ncltd('True')", "onuncheck=spy.NoSpherA2.change_ncltd('False')" ) $- Extrabasis input $+ html.Snippet("gui/snippets/input-text", "multiline=true", "height=40", "name=ELMOdb_NT1_EXBSINP", "value=spy.NoSpherA2.get_exbsinp()", "onchange=spy.NoSpherA2.change_exbsinp(html.GetValue('~name~'))") $- Fragments input $+ html.Snippet("gui/snippets/input-text", "multiline=true", "height=40", "name=ELMOdb_NT1_FRAGINP", "value=spy.NoSpherA2.get_fraginp()", "onchange=spy.NoSpherA2.change_fraginp(html.GetValue('~name~'))") $- $+ html.Snippet("gui/snippets/input-checkbox-td", "name=spect", "label=Special triad", "checked=spy.GetParam('snum.NoSpherA2.ELMOdb.spect')", "oncheck=spy.SetParam('snum.NoSpherA2.ELMOdb.spect','True') >> html.Update()", "bgcolor=GetVar(HtmlTableRowBgColour)", "onuncheck=spy.SetParam('snum.NoSpherA2.ELMOdb.spect','False') >> html.Update()") $- Special triad input $+ html.Snippet("gui/snippets/input-text", "multiline=true", "height=40", "name=ELMOdb_NT1_SPECINP", "value=spy.GetParam('snum.NoSpherA2.ELMOdb.specinp')", "onchange=spy.SetParam('snum.NoSpherA2.ELMOdb.specinp', html.GetValue('~name~'))") $- #ignoreif --> #ignoreif --> #ignoreif --> #ignoreif --> $+ html.Snippet("gui/snippets/input-checkbox-td", "name=Iterative", "label=Iterative ", "checked=spy.GetParam('snum.NoSpherA2.full_HAR')", "oncheck=spy.SetParam('snum.NoSpherA2.full_HAR','True')>>html.Update()", "bgcolor=GetVar(HtmlTableRowBgColour)", "onuncheck=spy.SetParam('snum.NoSpherA2.full_HAR','False')>>html.Update()" ) $- $+ html.Snippet("gui/snippets/input-checkbox-td", "name=H_Aniso", "label=H Aniso", "checked=spy.GetParam('snum.NoSpherA2.h_aniso')", "oncheck=spy.SetParam('snum.NoSpherA2.h_aniso','True')", "bgcolor=GetVar(HtmlTableRowBgColour)", "onuncheck=spy.SetParam('snum.NoSpherA2.h_aniso','False')" ) $- $+ html.Snippet("gui/snippets/input-checkbox-td", "name=H_Afix 0", "label=No Afix", "checked=spy.GetParam('snum.NoSpherA2.h_afix')", "oncheck=spy.SetParam('snum.NoSpherA2.h_afix','True')", "bgcolor=GetVar(HtmlTableRowBgColour)", "onuncheck=spy.SetParam('snum.NoSpherA2.h_afix','False')" ) $- #ignoreif --> Grouped Parts $+ html.Snippet("gui/snippets/input-text", "name=NoSpherA2_Disorder_Groups@refine", "value=spy.GetParam('snum.NoSpherA2.Disorder_Groups')", "onchange=spy.SetParam('snum.NoSpherA2.Disorder_Groups', html.GetValue('~name~'))") $- #ignoreif --> #ignoreif --> No Settings available. #ignoreif -->