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
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