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This is a listing of total molecular energies for the 265-molecule MMFF94s test 
suite as computed by OPTIMOL and BatchMin. No cutoffs on nobonded interactions 
were used in either set of calculations. All energies shown are in kcal/mol. 
Both the OPTIMOL and BatachMin runs were made on a SGI R10000.

The total energies differ by 0.0001 kcal/mol or more in 5 cases (marked by
an asterisk); the largest difference is about 0.0021 kcal/mol.  All such cases 
are ones in which a positive or negative formal charge is shared among three 
atoms of the same MMFF atom type (e.g., three nitrogens of a guanidinium group); 
the single-precision division by 3 in the BatchMin run produces a less precise 
final partial atomic charge and a less accurate total MMFF94s energy.

               OPTIMOL        BatchMin
-------------------------------------------
AMPTRB10      -16.95852       -16.95850
BEWCUB         60.39329        60.39330
BEWKUJ04       -3.72160        -3.72156
BIPDEJ02      -70.71969       -70.71968
BIYBIU10       50.76674        50.76676
BODKOU         24.78704        24.78704
BUYTIY10      124.43150       124.43151
BUYTOE10      145.00516       145.00515
BUYXEY10       -0.27671        -0.27671
BYITOT02       27.91649        27.91651
CALXES20      -32.52189       -32.52186
CEFMEN         34.32892        34.32893
CEWVIJ10     -124.21039      -124.21039
CILDOQ        -33.12081       -33.12079
CIMRUL10       40.60342        40.60343
CIPVOM         -0.72042        -0.72043
CITNOI10       32.14000        32.14001
CITPEA10       34.92805        34.92807
CIVCEP02     -183.69591      -183.69588
CIZFIA        -18.84123       -18.84122
CIZYEP         47.94793        47.94795
CIZZUG        -50.38411       -50.38411
COBKIN01        9.76832         9.76832
COJFIQ         76.37728        76.37728
COKROJ         47.84747        47.84748
CONBAI       -128.38792      -128.38786
CORWUB10      -84.17203       -84.17202
COSFAR         -0.32265        -0.32264
COSSEI        -74.79135       -74.79135
COTMON         23.45601        23.45601
COVXIU       -134.79631      -134.79628
COXZEU       -137.01509      -137.01507
COYMOS          9.71340         9.71344
COYNAF         78.56980        78.56979
COYVIV        -75.19612       -75.19612
CUDJAM         70.95668        70.95669
CUDPOG         39.05770        39.05771
CUGBEL         -6.55666        -6.55665
CUNVAI        124.69107       124.69107
CYGUAN01     -252.74851      -252.74847
DABHAP        -60.56143       -60.56139
DADLAV         34.24441        34.24441
DADLEZ         41.82027        41.82028
DAFKIE         18.30074        18.30076
DAFPUV         32.02843        32.02843
DAHBAP         40.92177        40.92178
DAJXER        -80.40995       -80.40993
DAKBAS         20.34466        20.34471
DAKDOI         53.42879        53.42881
DAPSUO03       67.69552        67.69553
DARDEF        -15.28369       -15.28368
DARPOB10      -56.30806       -56.30804
DARXID         70.44689        70.44691
DARZEB         -2.38238        -2.38237
DAWXII         41.75020        41.75019
DECKUR        -58.89113       -58.89113
DEDCIY         42.33964        42.33965
DEDSIO          1.38380         1.38380
DEFGIE         30.80484        30.80485
DEFLEF       -291.33061      -291.33058
DEFPUZ       -103.57884      -103.57882
DEFTUD        -18.79281       -18.79279
DEFVAL         14.92181        14.92184
DEFYUI         18.15664        18.15663
DEGRIQ         -4.21483        -4.21480
DEKRUG        -50.03897       -50.03898
DEMBIG         23.43951        23.43951
DERZUV         73.03326        73.03328
DESWUT         41.23092        41.23092
DESYOP         27.78867        27.78866
DEWHOC         87.97683        87.97683
DEXCIS         -3.85232        -3.85231
DEXGIW        -59.86089       -59.86088
DHOADS01       38.08002        38.08002
DICYOD         14.87073        14.87074
DIGLEK         87.74065        87.74067
DILCOQ        -50.93866       -50.93866
DIPDAH10        7.20554         7.20555
DIVVEJ       -315.49715      -315.49866   *
DIXJEZ         26.20209        26.20210
DIYPOQ        -48.18582       -48.18788
DIYPUW         36.04408        36.04409
DOCWUN         83.01077        83.01079
DOSNOO       -155.68967      -155.68966
DOTNIJ         40.68258        40.68259
DOTVEN       -218.72250      -218.72247
DOWDEY       -104.41882      -104.41880
DOZFON        167.98368       167.98370
DOZNIP       -231.48346      -231.48309
DUBNET        -13.26130       -13.26130
DUJHEV          4.80071         4.80073
DUKVAG        -37.43120       -37.43121
DUPHEB         31.38371        31.38372
DUVXIB        -73.17786       -73.17784
DUWKUB         59.93657        59.93658
DUXTIZ         97.86577        97.86578
DUXWUO         54.91869        54.91871
DUXXAV         76.92999        76.93000
FACMIF         76.95781        76.95781
FADMIG         64.51876        64.51877
FAHSUC        -56.31124       -56.31122
FAJWIW       -217.92465      -217.92463
FAMYUN        -20.30626       -20.30626
FAPLUD       -389.04269      -389.04268
FARWEA        -59.26574       -59.26574
FASGUB         84.25905        84.25904
FATLIV        -56.22143       -56.22141
FBATNB        116.44155       116.44153
FECXEQ         90.59095        90.59095
FEGSEP        -81.74333       -81.74334
FEHDAX        -17.74516       -17.74516
FEJJEJ          5.06019         5.06020
FELYIE         16.47982        16.47982
FELYUQ         68.60682        68.60683
FENHAH         34.00068        34.00068
FENJIR        -18.10610       -18.10610
FENJOX          2.19640         2.19641
FENJUD        -15.21762       -15.21762
FENNUH        -43.19268       -43.19266
FENYIG         14.92653        14.92655
FESCAH        -66.56849       -66.56849
FESMIZ         71.48832        71.48834
FETWOQ        -14.88655       -14.88654
FEVNUP        -29.97066       -29.97066
FEYLUQ        -71.67171       -71.67171
FEZPOP          1.21949         1.21950
FEZRUX         39.92355        39.92357
FIBLIL         89.66122        89.66122
FIHXID        -37.48035       -37.48035
FIKJAK         43.12263        43.12263
FIKZOO10       11.55329        11.55330
FILGEM         17.13041        17.13043
FITGIY          6.73276         6.73277
FITTIL        -72.03820       -72.03819
FIVNUT         10.87125        10.87127
FIVRAD        -71.71064       -71.71062
FODTUN          7.79404         7.79404
FOGVIG01     -281.87064      -281.87059
FOHXEF       -155.80331      -155.80329
FOJPAV         11.21920        11.21922
FONCOA         50.43187        50.43187
FORJUR         45.59708        45.59709
FOSDIA         45.65771        45.65772
FOVHUT       -292.26552      -292.26549
FOVRUD         96.90400        96.90401
FOWPOW         60.10552        60.10555
FUCWIJ         71.19746        71.19747
FUCWOP        -32.83328       -32.83326
FUFDIT        -61.57594       -61.57592
FUGWIN         -8.56321        -8.56320
FULRAF         99.46117        99.46114
FUPKOQ         68.20535        68.20536
FUTCEC         63.33868        63.33869
FUVMUE         55.63187        55.63188
FUVNEP         73.82036        73.82038
GADHEY         48.27966        48.27970
GAHPIO         26.96887        26.96886
GAKGOO          2.84878         2.84880
GAVKOD         89.21401        89.21400
GEHPUE         12.86901        12.86907
GEHXEW        -13.14292       -13.14290
GEJYOJ        -53.83818       -53.83816
GESCIQ        -25.13707       -25.13707
GEWTAD         51.11093        51.11094
GEYWOW         11.26051        11.26053
GIDMEL        -78.74552       -78.74551
GIDTIW       -196.64811      -196.64808
GIFRAO         15.62748        15.62752
GINMUL         -6.10962        -6.10961
GOHVUU       -152.39677      -152.39675
GUANCH01     -102.22404      -102.22403
HYTPRD01       40.72762        40.72763
JABGAU         58.73751        58.73752
JAKJOU         54.35681        54.35682
JAMREU        -90.81322       -90.81476
JANDOR         75.84730        75.84734
JAPFAH         30.34289        30.34290
JATCOW        -65.35380       -65.35379
JATLOF       -376.94247      -376.94381
JATMEW       -128.79466      -128.79463
JAWJIA        -79.61377       -79.61375
JAZVIP10      -26.12148       -26.12148
JAZZOZ10      -31.84603       -31.84604
JEBFEB01      -27.51940       -27.51938
JECVUI        -83.81228       -83.81228
JEFRAN       -210.52127      -210.52122
JEHCUU01      -56.55205       -56.55204
JEVXIR         43.85001        43.85002
JEWPIK         65.05058        65.05058
JEXREJ        -92.22862       -92.22859
JIGCIL         52.31659        52.31659
JIKHUG        -40.98226       -40.98225
JITMII         37.34236        37.34236
JIXBAT         62.88898        62.88899
KAKGOS         33.71930        33.71931
KAMCUW        -46.09287       -46.09286
KANZOO         19.09453        19.09454
KATNAU        162.38775       162.38774
KEFJEK          6.95575         6.95576
KEJFOU        -98.71263       -98.71263
KEMFAJ         47.23904        47.23905
KEWJIF        -24.42043       -24.42043
KIBDII       -143.38113      -143.38110
KIGKIU          8.58696         8.58697
KINKUN         85.99501        85.99501
KINWEJ         78.82949        78.82950
KIRCOD         -5.57593        -5.57593
KITREK        -79.69857       -79.69854
KIYGAA         26.81746        26.81747
KOBXOO         40.70583        40.70583
KOBZEG         96.53600        96.53605
KODFUE         17.82845        17.82846
KOFNIC        -55.88915       -55.88913
KOJZOY        -29.91219       -29.91218
KOKMIG        -92.16057       -92.16056
KOLCUJ        118.04535       118.04538
MAPMIP03       34.22587        34.22588
NAESCB01      -36.56278       -36.56278
PHOSLB10      -90.81634       -90.81633
PIMTAZ01       25.49386        25.49388
SABNOY       -165.73632      -165.73629
SADXAW       -179.10884      -179.10881
SAHSOJ         36.66529        36.66531
SALVEG        -65.39838       -65.39838
SAMXUZ        -64.67358       -64.67357
SANKEX10       98.10512        98.10512
SECDAF         -6.17031        -6.17026
SEFRAW        -45.38066       -45.38065
SEFYIL       -130.76279      -130.76278
SEGFIT         80.88802        80.88801
SEGNEX         29.80441        29.80441
SEMXOX         31.88561        31.88562
SETLIM         74.08708        74.08709
SEYWUO        -39.99533       -39.99531
SICNUN         55.28155        55.28153
SIZWUT         57.00842        57.00842
SLFNMB04      -74.24532       -74.24531
SOGVOZ        107.32320       107.32319
SOJNEK         -2.08718        -2.08716
SOMKIO         29.57623        29.57623
SONZIE        -18.20069       -18.20068
SURDOX02       93.88484        93.88484
TAFKIU         13.17824        13.17824
TAGVIG       -103.96695      -103.96695
TAHMOE        -11.29964       -11.29964
TAJPUP         81.51175        81.51177
TAPSAE         35.95843        35.95845
VABLIT         16.84681        16.84683
VACRUM        115.51294       115.51293
VAPZOB10      107.07310       107.07312
VATKAC         89.87814        89.87814
VAWWAR        108.48549       108.48551
VAYKUB        -42.65608       -42.65606
VEDTED       -199.55750      -199.55749
VEHZOX        -33.27933       -33.27933
VEKMON         28.39552        28.39554
VICGAP         14.39407        14.39408
VICGET        -11.20085       -11.20084
VICPOM        -64.16975       -64.16975
VIGPEG        -35.87937       -35.87936
VOBLAZ         12.52118        12.52119
VOJJIN         -7.35152        -7.35151
VUWXUG        201.98216       201.98217
VUXGOK         40.74167        40.74168
ZZZVCQ01      -22.49910       -22.49910
Modified: Fri Apr 23 23:03:40 1999 GMT
Page accessed 12040 times since Sun Apr 25 00:58:51 1999 GMT