Subject: CCL: GAMESS/TINKER IMOMM - $DATA needed?

From: Dr Seth OLSEN <s.olsen1(at)uq.edu.au>
Date: Mon, 10 Jan 2005 15:25:17 +1000

Dear Collegues,

I'm training myself on GAMESS/TINKER.  The cyclopentene test jobs that are found in the documentation by Cheol Ho Choi run fine on my installation, so I have tried to work up my own input for a short peptide with a modified AA in the quantum region.  When I attempt to run it, GAMESS terminates an error saying that no $DATA group was found.  However, the documentation states that if all the coordinates are to be given in the $TINKEY field for an IMOMM job than no $DATA group should be necessary.  Moreover, the cyclopentene IMOMM job with the commented-out $DATA field works fine.  Can anyone tell me what is going wrong.  My input deck follows:

$CNTRL SCFTYP=RHF RUNTYP=optimize MULT=1 EXETYP=RUN COORD=TINKER ICHARGE=-1
NZVAR=288 $END
$BASIS GBASIS=sto NGAUSS=3 $END
$ZMAT DLC=.T. AUTO=.T. $END
$TINXYZ
 98 molden generated tinker .xyz (mm3 param.)
    1  N     2.559668    2.032808   -3.447687      9     2    5
    2  C     2.409374    0.791493   -3.995053      2     1    3    6
    3  C     3.091461   -0.221384   -3.163879      2     2    4   14
    4  N     3.643847    0.521384   -2.090885      9     3    5   15
    5  C     3.282523    1.901012   -2.323878      2     1    4   18
    6  C     1.674909    0.638310   -5.162475      1     2    7   72
    7  C     1.390048   -0.427314   -6.208361      2     6    8   12
    8  C     1.385198   -0.108612   -7.595450      2     7    9   73
    9  C     1.123963   -1.102110   -8.579234      2     8   10   75
   10  C     0.863466   -2.433252   -8.176489      2     9   11   13
   11  C     0.861515   -2.784286   -6.799471      2    10   12   76
   12  C     1.124320   -1.779122   -5.825405      2     7   11   74
   13  O     0.608228   -3.385039   -9.132900      6    10
   14  O     3.191780   -1.446907   -3.324064      6     3
   15  C     4.467595   -0.119207   -0.937780      2     4   16   71   98
   16  C     3.997365   -0.216336    0.142884      2    15   17   31
   17  O     4.713328   -0.722068    1.136396      7    16
   18  C     3.599556    3.065572   -1.539910      1     5   19   26
   19  N     4.553110    3.025072   -0.702565      9    18   20
   20  C     5.684243    3.302363   -0.108162      2    19   21   37
   21  C     7.092847    3.591389   -0.572584      1    20   22   38   65
   22  N     7.327498    2.960719   -1.867530      9    21   23   64
   23  C     7.830224    1.735879   -1.980832      2    22   24   40
   24  C     8.039690    1.226535   -3.412755      1    23   25   41   57
   25  N     7.377170    2.101644   -4.392468      8    24   55   56
   26  C     2.833227    4.364368   -1.768142      2    18   27   69   97
   27  C     2.237451    5.011108   -0.507705      2    26   28   70   96
   28  C     1.865011    6.456835   -0.576499      2    27   29   30
   29  O     2.007205    7.101498   -1.621383      7    28
   30  N     1.369226    7.017306    0.563699      9    28   77   78
   31  N     2.735860    0.221656    0.296373      9    16   32   79
   32  C     2.090153    0.180805    1.609199      1    31   33   35   80
   33  C     0.705437   -0.446002    1.468128      2    32   34   46
   34  O    -0.328762    0.210937    1.636028      7    33
   35  C     1.984037    1.604564    2.154295      1    32   36   81   82
   36  O     1.383837    1.633184    3.440250      7    35   94
   37  O     5.385773    3.315266    1.086135      7    20
   38  C     7.277566    5.102506   -0.694850      1    21   39   66   67
   39  S     8.922188    5.582399   -1.219971     15    38   68
   40  O     8.108043    1.031231   -1.005976      7    23
   41  C     9.548903    1.143626   -3.678073      1    24   42   58   59
   42  C     9.970547    1.105082   -5.153271      1    41   43   60   61
   43  C     9.094567    0.213307   -6.005771      2    42   44   45
   44  O     8.540316   -0.781940   -5.528265      7    43
   45  N     8.972657    0.560148   -7.288256      9    43   62   63
   46  N     0.713449   -1.740104    1.180043      9    33   47   83
   47  C    -0.492284   -2.514811    0.933964      1    46   48   50   84
   48  C    -1.579338   -2.549761    2.016295      2    47   49   54
   49  O    -1.399392   -1.844427    3.212172      0    48   95
   50  C    -0.116283   -3.969867    0.558810      1    47   51   53   85
   51  C     1.222349   -3.993314   -0.198492      1    50   52   86   87
   52  C     1.241007   -3.165103   -1.480834      1    51   91   92   93
   53  C    -1.198101   -4.572065   -0.326708      1    50   88   89   90
   54  O    -2.609380   -3.198813    1.831173      7    48
   55  H     6.707356    1.550632   -4.948018      5    25
   56  H     6.876161    2.853334   -3.897643      5    25
   57  H     7.586799    0.229924   -3.520723      5    24
   58  H    10.020885    2.023145   -3.215816      5    41
   59  H     9.873152    0.183037   -3.251307      5    41
   60  H     9.923758    2.127612   -5.556067      5    42
   61  H    10.988634    0.690100   -5.189157      5    42
   62  H     9.444407    1.365605   -7.632806      5    45
   63  H     8.409984    0.013364   -7.900181      5    45
   64  H     7.103100    3.465759   -2.694940      5    22
   65  H     7.810952    3.187315    0.156146      5    21
   66  H     6.552723    5.483409   -1.429367      5    38
   67  H     7.120716    5.529345    0.306753      5    38
   68  H     9.824291    5.275534   -0.235621      5    39
   69  H     2.298758    4.556666   -2.664884      5    26
   70  H     2.362692    4.566933    0.448229      5    27
   71  H     4.776843   -1.132347   -1.006291      5    15
   72  H     1.129903    1.501971   -5.571202      5     6
   73  H     1.580139    0.888958   -7.901449      5     8
   74  H     1.122910   -2.038240   -4.796018      5    12
   75  H     1.124432   -0.846417   -9.609479      5     9
   76  H     0.666471   -3.783937   -6.500411      5    11
   77  H     1.271088    6.466797    1.386701      5    30
   78  H     1.105651    7.976720    0.572553      5    30
   79  H     2.237332    0.576271   -0.488320      5    31
   80  H     2.682543   -0.426594    2.309297      5    32
   81  H     2.993677    2.035749    2.222904      5    35
   82  H     1.351203    2.187002    1.468519      5    35
   83  H     1.591181   -2.205999    1.129534      5    46
   84  H    -0.964629   -1.956780    0.112081      5    47
   85  H    -0.023795   -4.557660    1.483984      5    50
   86  H     2.002968   -3.605035    0.472235      5    51
   87  H     1.392521   -5.037675   -0.499077      5    51
   88  H    -1.677768   -5.411062    0.198654      5    53
   89  H    -1.951985   -3.804978   -0.557442      5    53
   90  H    -0.746205   -4.935411   -1.261464      5    53
   91  H     0.738289   -3.722234   -2.285123      5    52
   92  H     0.715894   -2.213683   -1.310363      5    52
   93  H     2.282527   -2.962591   -1.771050      5    52
   94  H     1.334402    2.531031    3.746726      0    36
   95  H    -2.157866   -1.968973    3.770477      0    49
   96  H     1.160096    5.003379   -0.349066  20000    27
   97  H     3.355150    5.319203   -1.725626  20000    26
   98  H     5.354551    0.511009   -0.892414  20000    15
$END
$LINK
IMOMM=.T.
IQMATM=20,37,19,18,5,1,2,3,4,15,71,98,14,6,72,7,12,74,11,76,10,13,9,75,8,73
LINKGE=15,16, 20,21, 18,26
$END
$TINKEY
parameters /home/seth/gamess/tinker/params/mm3
$END

Cheers,

Seth Olsen

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Dr Seth Olsen, PhD
Postdoctoral Fellow, Computational Systems Biology Group
Centre for Computational Molecular Science
Chemistry Building,
The University of Queensland
Qld 4072, Brisbane, Australia

tel (617) 33653732
fax (617) 33654623
email: s.olsen1(at)uq.edu.au
Web: www.ccms.uq.edu.au 

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