Hello,
I'm trying to convert a gesp file that contains a metal to a mol2 or prepin or pdb file. Every time I run antechamber to do the conversion I get this error:
For atom[14]:Zn1, the best APS is not zero, bonds involved by this atom are frozen (nothing is frozen in the input .com file)
Info: Bond types are assigned for valence state 3 with penalty of 1
This is my .esp file from Gaussian:
ESP FILE - ATOMIC UNITS
CHARGE = 1 - MULTIPLICITY = 1
ATOMIC COORDINATES AND ESP CHARGES. #ATOMS = 20
C -0.35953647D+01 -0.27907696D+01 -0.58979762D+00 0.37366583D+00
H -0.39789723D+01 -0.25762804D+01 -0.26235372D+01 0.18111393D-01
H -0.46684696D+01 -0.44195277D+01 0.10450292D+00 0.81645266D-01
C -0.45915168D+01 -0.42178517D+00 0.85187286D+00 -0.11893595D+00
N -0.73190526D+01 0.18187345D-01 0.49190875D+00 -0.85617701D+00
H -0.81135705D+01 -0.91998142D+00 -0.98607754D+00 0.34829526D+00
H -0.84002733D+01 -0.13119369D+00 0.20685601D+01 0.41142032D+00
H -0.41786673D+01 -0.70447511D+00 0.28648173D+01 0.13414109D+00
C -0.32495887D+01 0.20188467D+01 0.28695167D-01 0.88020418D+00
O -0.86671246D+00 0.22794796D+01 -0.58008891D-01 -0.68092013D+00
O -0.47540610D+01 0.38926338D+01 -0.60869145D+00 -0.53885681D+00
H -0.65494473D+01 0.31886690D+01 -0.40305136D+00 0.41101767D+00
O -0.95555648D+00 -0.32965957D+01 -0.16128760D+00 -0.88108610D+00
Zn 0.13814632D+01 -0.76776053D+00 -0.80021004D-01 0.11784089D+01
N 0.49348743D+01 -0.10210086D-01 0.61136457D-01 -0.51496985D+00
C 0.70805364D+01 0.46139125D+00 0.11528644D+00 0.57968514D+00
C 0.97545427D+01 0.10522290D+01 0.18239643D+00 -0.45424933D+00
H 0.10684246D+02 -0.16126997D-01 0.16928014D+01 0.20769622D+00
H 0.10639411D+02 0.55733474D+00 -0.16230689D+01 0.20974398D+00
H 0.10030083D+02 0.30749415D+01 0.52755086D+00 0.21115992D+00
DIPOLE MOMENT:
X= 0.19626060D+01 Y= 0.10764735D+00 Z= 0.47402435D+00 Total= 0.20219074D+01
TRACELESS QUADRUPOLE MOMENT:
XX= 0.47997656D+02 YY= -0.29175361D+02 ZZ= -0.18822295D+02
XY= 0.69806333D+01 XZ= -0.15507511D+01 YZ= 0.12044034D+01
ESP VALUES AND GRID POINT COORDINATES. #POINTS = 1077
0.99356884D-01 -0.40844661D+01 -0.61925451D+01 -0.25740101D+01
0.74587210D-01 -0.21676843D+01 -0.59169535D+01 -0.25740101D+01
0.14556901D+00 -0.16660106D+01 -0.63547509D+00 -0.36045858D+01
0.15146780D+00 -0.34546665D+01 0.39720585D+00 -0.36045858D+01
0.14974707D+00 -0.54886509D+01 0.38559527D-01 -0.36045858D+01
0.12877269D+00 -0.68162399D+01 -0.36089613D+01 -0.36045858D+01
0.10994938D+00 -0.54886509D+01 -0.51911203D+01 -0.36045858D+01
0.98232484D-01 -0.34546665D+01 -0.55497667D+01 -0.36045858D+01
0.86167669D-01 -0.16660106D+01 -0.45170857D+01 -0.36045858D+01
0.11300854D+00 -0.21129070D+01 -0.25762804D+01 -0.51919558D+01
0.12365210D+00 -0.34023264D+01 -0.80154684D+00 -0.51919558D+01
0.12308745D+00 -0.54886509D+01 -0.14794347D+01 -0.51919558D+01
0.11194314D+00 -0.54886509D+01 -0.36731261D+01 -0.51919558D+01
0.10331486D+00 -0.34023264D+01 -0.43510140D+01 -0.51919558D+01
0.11218164D+00 -0.39789723D+01 -0.25762804D+01 -0.57982771D+01
0.12127479D+00 -0.46684696D+01 -0.44195277D+01 0.32792428D+01
0.11409488D+00 -0.61781481D+01 -0.55163733D+01 0.26729215D+01
0.99094930D-01 -0.40918237D+01 -0.61942612D+01 0.26729215D+01
0.11704109D+00 -0.75057372D+01 -0.54522086D+01 0.10855515D+01
0.10351453D+00 -0.61781481D+01 -0.70343676D+01 0.10855515D+01
0.92400258D-01 -0.41441637D+01 -0.73930139D+01 0.10855515D+01
0.11823831D+00 -0.75057372D+01 -0.54522086D+01 -0.87654566D+00
0.10271857D+00 -0.61781481D+01 -0.70343676D+01 -0.87654566D+00
0.91811786D-01 -0.41441637D+01 -0.73930139D+01 -0.87654566D+00
0.11367404D+00 -0.61781481D+01 -0.55163733D+01 -0.24639156D+01
0.15179774D+00 -0.63269464D+01 0.17365657D+01 0.39286655D+01
0.13166302D+00 -0.78081541D+01 -0.33835882D+01 0.24761212D+01
0.10947912D+00 -0.10289461D+02 0.26497398D+01 0.49190875D+00
0.12105944D+00 -0.11172162D+02 0.96789358D+00 0.49190875D+00
0.13513071D+00 -0.11172162D+02 -0.93151889D+00 0.49190875D+00
0.13153068D+00 -0.87262755D+01 -0.36923544D+01 0.49190875D+00
0.11599242D+00 -0.95696497D+01 0.26155148D+01 -0.14923037D+01
0.12049656D+00 -0.10616597D+02 0.98643361D+00 -0.14923037D+01
0.12833183D+00 -0.83111588D+01 0.17365657D+01 -0.29448480D+01
0.13415790D+00 -0.10950838D+02 -0.19526624D+01 -0.50289529D-02
0.13107312D+00 -0.96232490D+01 -0.35348213D+01 -0.50289529D-02
0.12447430D+00 -0.10950838D+02 0.11269952D+00 -0.19671261D+01
0.12890828D+00 -0.10950838D+02 -0.19526624D+01 -0.19671261D+01
0.13165313D+00 -0.96232490D+01 -0.35348213D+01 -0.19671261D+01
0.14038887D+00 -0.75892646D+01 -0.38934677D+01 -0.19671261D+01
0.13597844D+00 -0.75369246D+01 0.85475214D+00 -0.35544961D+01
0.12709308D+00 -0.96232490D+01 0.17686424D+00 -0.35544961D+01
0.13163433D+00 -0.96232490D+01 -0.20168271D+01 -0.35544961D+01
0.14141973D+00 -0.75369246D+01 -0.26947150D+01 -0.35544961D+01
0.13589199D+00 -0.81135705D+01 -0.91998142D+00 -0.41608174D+01
0.13798593D+00 -0.84002733D+01 -0.13119369D+00 0.52433000D+01
0.13840909D+00 -0.78236274D+01 0.16435399D+01 0.46369786D+01
0.13025459D+00 -0.99099518D+01 0.96565197D+00 0.46369786D+01
0.13184822D+00 -0.99099518D+01 -0.12280394D+01 0.46369786D+01
0.14024486D+00 -0.78236274D+01 -0.19059273D+01 0.46369786D+01
0.12318223D+00 -0.99099518D+01 0.24836462D+01 0.30496087D+01
0.12553358D+00 -0.11237541D+02 0.90148724D+00 0.30496087D+01
0.12870455D+00 -0.11237541D+02 -0.11638746D+01 0.30496087D+01
0.12986581D+00 -0.99099518D+01 -0.27460336D+01 0.30496087D+01
0.13480794D+00 -0.78759674D+01 -0.31046799D+01 0.30496087D+01
0.12433465D+00 -0.11237541D+02 0.90148724D+00 0.10875115D+01
0.13362317D+00 -0.11237541D+02 -0.11638746D+01 0.10875115D+01
0.13018596D+00 -0.41786673D+01 -0.70447511D+00 0.60395572D+01
0.13336649D+00 -0.23126020D+01 -0.70447511D+00 0.54332359D+01
0.13540149D+00 -0.36020214D+01 0.10702584D+01 0.54332359D+01
0.13901733D+00 -0.56883458D+01 0.39237055D+00 0.54332359D+01
0.13368113D+00 -0.56883458D+01 -0.18013208D+01 0.54332359D+01
0.12541018D+00 -0.36020214D+01 -0.24792087D+01 0.54332359D+01
0.15026607D+00 -0.11593102D+01 -0.70447511D+00 0.38458659D+01
0.15103424D+00 -0.18657056D+01 0.12363302D+01 0.38458659D+01
0.13435457D+00 -0.56883458D+01 -0.33193150D+01 0.38458659D+01
0.12154112D+00 -0.36543614D+01 -0.36779614D+01 0.38458659D+01
0.11831173D+00 -0.18657056D+01 -0.26452804D+01 0.38458659D+01
0.12397491D+00 -0.22574824D+01 0.37372250D+01 0.34654519D+01
0.13318974D+00 -0.42416949D+01 0.37372250D+01 0.34654519D+01
0.95549046D-01 -0.22574824D+01 0.37372250D+01 -0.34080616D+01
0.15184996D+00 -0.22574824D+01 0.30046827D+00 -0.34080616D+01
0.12720595D+00 -0.32495887D+01 0.20188467D+01 -0.39397297D+01
0.12909754D+00 -0.86671246D+00 0.22794796D+01 0.36458543D+01
0.13457653D+00 0.98521915D+00 0.22794796D+01 0.31496308D+01
0.10066866D+00 0.59253342D-01 0.38832994D+01 0.31496308D+01
0.17062973D+00 0.59253342D-01 0.67565981D+00 0.31496308D+01
0.10107586D+00 0.17283225D+01 0.41648829D+01 0.17939227D+01
0.78365339D-01 0.12450270D+00 0.53301262D+01 0.17939227D+01
0.89839938D-01 -0.18579276D+01 0.53301262D+01 0.17939227D+01
0.10643350D+00 0.23409272D+01 0.41314112D+01 -0.58008891D-01
0.72679793D-01 0.98521915D+00 0.54871193D+01 -0.58008891D-01
0.64864104D-01 -0.86671246D+00 0.59833428D+01 -0.58008891D-01
0.16558755D+00 0.23409272D+01 0.22794796D+01 -0.19099405D+01
0.95305538D-01 0.17283225D+01 0.41648829D+01 -0.19099405D+01
0.67865358D-01 0.12450270D+00 0.53301262D+01 -0.19099405D+01
0.12869419D+00 0.98521915D+00 0.22794796D+01 -0.32656485D+01
0.87036700D-01 0.59253342D-01 0.38832994D+01 -0.32656485D+01
0.90908111D-01 -0.17926783D+01 0.38832994D+01 -0.32656485D+01
0.16619732D+00 0.59253342D-01 0.67565981D+00 -0.32656485D+01
0.11418226D+00 -0.86671246D+00 0.22794796D+01 -0.37618721D+01
0.94471704D-01 -0.38280951D+01 0.54964537D+01 0.25989482D+01
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0.80076944D-01 -0.21590260D+01 0.57780371D+01 0.12432402D+01
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0.73355374D-01 -0.57452761D+01 0.69432804D+01 0.12432402D+01
0.54919168D-01 -0.29021293D+01 0.71002735D+01 -0.60869145D+00
0.55243188D-01 -0.47540610D+01 0.75964971D+01 -0.60869145D+00
0.75149376D-01 -0.66059926D+01 0.71002735D+01 -0.60869145D+00
0.63052557D-01 -0.21590260D+01 0.57780371D+01 -0.24606231D+01
0.52649598D-01 -0.37628458D+01 0.69432804D+01 -0.24606231D+01
0.62920474D-01 -0.57452761D+01 0.69432804D+01 -0.24606231D+01
0.94664477D-01 -0.73490959D+01 0.57780371D+01 -0.24606231D+01
0.89881589D-01 -0.29021293D+01 0.38926338D+01 -0.38163311D+01
0.64492901D-01 -0.38280951D+01 0.54964537D+01 -0.38163311D+01
0.72595455D-01 -0.56800268D+01 0.54964537D+01 -0.38163311D+01
0.10221444D+00 -0.66059926D+01 0.38926338D+01 -0.38163311D+01
0.12239394D+00 -0.56800268D+01 0.22888140D+01 -0.38163311D+01
0.86959589D-01 -0.47540610D+01 0.38926338D+01 -0.43125547D+01
0.14318195D+00 -0.65494473D+01 0.31886690D+01 0.27716885D+01
0.12367934D+00 -0.80591258D+01 0.42855147D+01 0.21653672D+01
0.11125399D+00 -0.80591258D+01 0.58035090D+01 0.57799722D+00
0.11889271D+00 -0.93867148D+01 0.42213500D+01 0.57799722D+00
0.10779631D+00 -0.80591258D+01 0.58035090D+01 -0.13840999D+01
0.11847436D+00 -0.93867148D+01 0.42213500D+01 -0.13840999D+01
0.11486416D+00 -0.80591258D+01 0.42855147D+01 -0.29714699D+01
0.12944533D+00 -0.80591258D+01 0.20918234D+01 -0.29714699D+01
0.93280397D-01 -0.95555648D+00 -0.32965957D+01 0.35425756D+01
0.11807298D+00 0.89637513D+00 -0.32965957D+01 0.30463520D+01
0.15937841D+00 -0.29590678D-01 -0.16927759D+01 0.30463520D+01
0.73166785D-01 -0.18815223D+01 -0.49004155D+01 0.30463520D+01
0.66479798D-01 -0.29590678D-01 -0.49004155D+01 0.30463520D+01
0.18642468D+00 0.22520832D+01 -0.32965957D+01 0.16906440D+01
0.60906880D-01 -0.19467716D+01 -0.63472423D+01 0.16906440D+01
0.48256521D-01 0.35658677D-01 -0.63472423D+01 0.16906440D+01
0.82122886D-01 0.16394785D+01 -0.51819990D+01 0.16906440D+01
0.45853192D-01 -0.95555648D+00 -0.70004589D+01 -0.16128760D+00
0.49971568D-01 0.89637513D+00 -0.65042353D+01 -0.16128760D+00
0.94695683D-01 0.22520832D+01 -0.51485273D+01 -0.16128760D+00
0.17063436D+00 0.22520832D+01 -0.32965957D+01 -0.20132192D+01
0.64842819D-01 -0.19467716D+01 -0.63472423D+01 -0.20132192D+01
0.48350966D-01 0.35658677D-01 -0.63472423D+01 -0.20132192D+01
0.76857160D-01 0.16394785D+01 -0.51819990D+01 -0.20132192D+01
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0.14822206D+00 -0.29590678D-01 -0.16927759D+01 -0.33689272D+01
0.66863537D-01 -0.29590678D-01 -0.49004155D+01 -0.33689272D+01
0.97715691D-01 -0.95555648D+00 -0.32965957D+01 -0.38651508D+01
0.29131275D+00 0.13814632D+01 -0.76776053D+00 0.25655956D+01
0.28547398D+00 0.13814632D+01 -0.76776053D+00 -0.27256376D+01
0.14619227D+00 0.49348743D+01 -0.10210086D-01 0.40295613D+01
0.14626986D+00 0.39427681D+01 0.17081683D+01 0.34978932D+01
0.17511529D+00 0.29506618D+01 -0.10210086D-01 0.34978932D+01
0.15512513D+00 0.39427681D+01 -0.17285885D+01 0.34978932D+01
0.14716627D+00 0.59269805D+01 -0.17285885D+01 0.34978932D+01
0.13970802D+00 0.44457728D+01 0.33915654D+01 0.20453489D+01
0.14965704D+00 0.26842772D+01 0.25871174D+01 0.20453489D+01
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0.15304540D+00 0.65914350D+01 0.38631668D+01 -0.18689260D+01
0.15737714D+00 0.85082168D+01 -0.26647927D+01 -0.18689260D+01
0.16251627D+00 0.80726427D+01 0.21797696D+01 -0.33214703D+01
0.15067603D+00 0.60884302D+01 0.21797696D+01 -0.33214703D+01
0.16008790D+00 0.80726427D+01 -0.12569871D+01 -0.33214703D+01
0.15528133D+00 0.70805364D+01 0.46139125D+00 -0.38531384D+01
0.14616318D+00 0.10746649D+02 0.27706074D+01 0.36191532D+01
0.15459336D+00 0.87624364D+01 0.27706074D+01 0.36191532D+01
0.13900243D+00 0.13722968D+02 0.10522290D+01 0.18239643D+00
0.13999065D+00 0.13268408D+02 0.28964480D+01 0.18239643D+00
0.15307684D+00 0.10232883D+02 -0.28872616D+01 0.18239643D+00
0.16299106D+00 0.92654412D+01 -0.23495465D+01 -0.18018160D+01
0.15568638D+00 0.87624364D+01 0.27706074D+01 -0.32543603D+01
0.13824888D+00 0.10684246D+02 -0.16126997D-01 0.48675413D+01
0.13197726D+00 0.12550312D+02 -0.16126997D-01 0.42612199D+01
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0.15320431D+00 0.91745677D+01 0.10807187D+01 0.42612199D+01
0.14983822D+00 0.91745677D+01 -0.11129727D+01 0.42612199D+01
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0.13140276D+00 0.13703603D+02 -0.16126997D-01 0.26738500D+01
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0.11940093D+00 0.77080291D+01 0.57547340D+01 0.33552908D+01
0.10665656D+00 0.14013836D+02 0.49934158D+01 0.15367596D+01
0.10446506D+00 0.12786925D+02 0.65319127D+01 0.15367596D+01
0.10560332D+00 0.11013988D+02 0.73857141D+01 0.15367596D+01
0.10986013D+00 0.90461768D+01 0.73857141D+01 0.15367596D+01
0.11828606D+00 0.72732400D+01 0.65319127D+01 0.15367596D+01
0.10769046D+00 0.14013836D+02 0.49934158D+01 -0.48165784D+00
0.10513309D+00 0.12786925D+02 0.65319127D+01 -0.48165784D+00
0.10612798D+00 0.11013988D+02 0.73857141D+01 -0.48165784D+00
0.11040960D+00 0.90461768D+01 0.73857141D+01 -0.48165784D+00
0.11910350D+00 0.72732400D+01 0.65319127D+01 -0.48165784D+00
0.11088661D+00 0.13013061D+02 0.49919855D+01 -0.23001891D+01
0.10891218D+00 0.11503092D+02 0.63003817D+01 -0.23001891D+01
0.11249846D+00 0.95254521D+01 0.65847233D+01 -0.23001891D+01
0.12249767D+00 0.77080291D+01 0.57547340D+01 -0.23001891D+01
This is my antechamber input:
antechamber -i zn_ser_h_acn.esp -fi gesp -o zn_ser_h_acn.mol2 -fo mol2 -gv 1 -ge zn_ser_h_acn.esp
then I get the error shown above.
Does antechamber with gaff know what to do with metals?
Any assistance with this will be a huge help
Thanks,
Christopher McNary
Teaching/Research Assistant
P. B. Armentrout Group
315 S.1400 E. Rm 2020
Salt Lake City, Utah 84112
Lab ( 801) 581-7901
Cell ( 724) 344-8966
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Received on Fri Apr 04 2014 - 12:30:04 PDT