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