Steric effects

Owned by Pavan Behara
Last updated: Dec 02, 2020
23 min read

Quantifying steric effects based on LJ energy difference between conformers using this script. An openmm system is created and energy is decomposed into several contributions based on forcegroups. There are four force groups in smirnoff FFs:

  • 'HarmonicAngleForce'

  • 'HarmonicBondForce'

  • 'NonbondedForce' (electrostatics + vdW)

  • 'PeriodicTorsionForce'

The partial charges are zeroed to remove the electrostatics contributions from the ‘NonbondedForce’, which then gives the LJ energy. The absolute difference in LJ energy between the highest energy conformer and lowest energy conformer (highest and lowest based on QM energies) is considered as a metric. The list below shows molecules that have this LJ difference less than 0.01 kcal/mol and greater than 8 kcal/mol. Molecules are sorted from highest difference to lowest difference in LJ energies.

DLM: Change the threshold and check for more sterics, make a list and exclude from future fits

 

 

Record info

Structure

QM-MM relative energies (kcal/mol)

Record info

Structure

QM-MM relative energies (kcal/mol)

TD record: 2703380 , LJ energy diff: 27.786245316800958 kcal/mol , MM diff at (QM_high - QM_low) geo.: 73.10539138080105 kcal/mol , QM (high - low) in kcal/mol: 52.65000911303297

TD record: 2703379 , LJ energy diff: 27.760419374408297 kcal/mol , MM diff at (QM_high - QM_low) geo.: 73.0216123335332 kcal/mol , QM (high - low) in kcal/mol: 52.647689794454834

 

 

TD record: 2703384 , LJ energy diff: 26.2177724080478 kcal/mol , MM diff at (QM_high - QM_low) geo.: 63.777783496804346 kcal/mol , QM (high - low) in kcal/mol: 42.92368125466929

 

 

TD record: 1762111 , LJ energy diff: 21.894760088223176 kcal/mol , MM diff at (QM_high - QM_low) geo.: 13.67092344214398 kcal/mol , QM (high - low) in kcal/mol: 5.968619020313509

 

TD record: 21272410 , LJ energy diff: 21.827095529250762 kcal/mol , MM diff at (QM_high - QM_low) geo.: 13.59600999027424 kcal/mol , QM (high - low) in kcal/mol: 5.978408651946955

 

TD record: 2703383 , LJ energy diff: 20.46516071836649 kcal/mol , MM diff at (QM_high - QM_low) geo.: 71.7002521462076 kcal/mol , QM (high - low) in kcal/mol: 41.6403045741134

 

TD record: 21272392 , LJ energy diff: 19.903813918605003 kcal/mol , MM diff at (QM_high - QM_low) geo.: 15.672291225701144 kcal/mol , QM (high - low) in kcal/mol: 8.745653861973345

 

TD record: 21272413 , LJ energy diff: 19.368012958913653 kcal/mol , MM diff at (QM_high - QM_low) geo.: 11.372351105461817 kcal/mol , QM (high - low) in kcal/mol: 6.596154019485118

 

TD record: 2703389 , LJ energy diff: 19.110966749159992 kcal/mol , MM diff at (QM_high - QM_low) geo.: 44.59059113880667 kcal/mol , QM (high - low) in kcal/mol: 52.65363555684493

 

TD record: 2703390 , LJ energy diff: 19.109719157239052 kcal/mol , MM diff at (QM_high - QM_low) geo.: 44.6239376470882 kcal/mol , QM (high - low) in kcal/mol: 52.65108810406099

 

TD record: 1762227 , LJ energy diff: -17.93730206711862 kcal/mol , MM diff at (QM_high - QM_low) geo.: -5.2319130596672565 kcal/mol , QM (high - low) in kcal/mol: 6.91240264854326

 

TD record: 21540657 , LJ energy diff: 17.514257851253085 kcal/mol , MM diff at (QM_high - QM_low) geo.: 24.48588512244173 kcal/mol , QM (high - low) in kcal/mol: 14.97568487655997

 

TD record: 1762228 , LJ energy diff: -17.135636090993366 kcal/mol , MM diff at (QM_high - QM_low) geo.: -5.208631952414379 kcal/mol , QM (high - low) in kcal/mol: 2.802466627713657

 

TD record: 2703482 , LJ energy diff: 16.476736682108122 kcal/mol , MM diff at (QM_high - QM_low) geo.: 58.06344776135018 kcal/mol , QM (high - low) in kcal/mol: 46.50217210352938

 

TD record: 2703381 , LJ energy diff: 16.25011617670606 kcal/mol , MM diff at (QM_high - QM_low) geo.: 49.6100219400294 kcal/mol , QM (high - low) in kcal/mol: 35.13889824302058

 

TD record: 1762266 , LJ energy diff: 16.09709176091058 kcal/mol , MM diff at (QM_high - QM_low) geo.: 16.251438372992524 kcal/mol , QM (high - low) in kcal/mol: 10.121104088363591

 

TD record: 2703382 , LJ energy diff: 15.735310515948465 kcal/mol , MM diff at (QM_high - QM_low) geo.: 48.815483735494155 kcal/mol , QM (high - low) in kcal/mol: 34.609573696242016

 

TD record: 1762107 , LJ energy diff: 14.911913818814849 kcal/mol , MM diff at (QM_high - QM_low) geo.: 13.798829876510823 kcal/mol , QM (high - low) in kcal/mol: 7.191145560226867

 

TD record: 2703153 , LJ energy diff: 14.822339845472449 kcal/mol , MM diff at (QM_high - QM_low) geo.: 91.90603570385066 kcal/mol , QM (high - low) in kcal/mol: 47.67038140058971

 

TD record: 2703215 , LJ energy diff: 14.819678395367855 kcal/mol , MM diff at (QM_high - QM_low) geo.: 91.36971570068292 kcal/mol , QM (high - low) in kcal/mol: 47.671229437289604

 

TD record: 1762828 , LJ energy diff: 14.790701663945107 kcal/mol , MM diff at (QM_high - QM_low) geo.: 16.856556498726647 kcal/mol , QM (high - low) in kcal/mol: 16.652150277953186

 

TD record: 21272384 , LJ energy diff: 14.266065490167477 kcal/mol , MM diff at (QM_high - QM_low) geo.: 18.581155997552273 kcal/mol , QM (high - low) in kcal/mol: 10.561268634004785

 

TD record: 1762268 , LJ energy diff: 13.94154787421305 kcal/mol , MM diff at (QM_high - QM_low) geo.: 15.47784981156039 kcal/mol , QM (high - low) in kcal/mol: 6.459831860747179

 

TD record: 2703377 , LJ energy diff: 13.355626779549517 kcal/mol , MM diff at (QM_high - QM_low) geo.: 42.8890469711139 kcal/mol , QM (high - low) in kcal/mol: 50.036641758798524

 

TD record: 2703376 , LJ energy diff: 13.350257116312944 kcal/mol , MM diff at (QM_high - QM_low) geo.: 42.81040196968941 kcal/mol , QM (high - low) in kcal/mol: 50.03626163789865

 

TD record: 1762528 , LJ energy diff: 13.267027939526498 kcal/mol , MM diff at (QM_high - QM_low) geo.: 8.769836832289059 kcal/mol , QM (high - low) in kcal/mol: 1.7039984459574813

 

TD record: 2703207 , LJ energy diff: 13.073995604579546 kcal/mol , MM diff at (QM_high - QM_low) geo.: 94.50005847193881 kcal/mol , QM (high - low) in kcal/mol: 51.052348709717904

 

TD record: 2703187 , LJ energy diff: 13.073564411029027 kcal/mol , MM diff at (QM_high - QM_low) geo.: 94.1386412231403 kcal/mol , QM (high - low) in kcal/mol: 51.05250488368475

 

TD record: 2703393 , LJ energy diff: 12.960508526517213 kcal/mol , MM diff at (QM_high - QM_low) geo.: 46.73978059467623 kcal/mol , QM (high - low) in kcal/mol: 42.75017904218911

 

TD record: 21540443 , LJ energy diff: -12.950039450699707 kcal/mol , MM diff at (QM_high - QM_low) geo.: -5.458065384451174 kcal/mol , QM (high - low) in kcal/mol: 3.5999656511641995

 

TD record: 21540451 , LJ energy diff: -12.561825255164916 kcal/mol , MM diff at (QM_high - QM_low) geo.: -5.0233192267577635 kcal/mol , QM (high - low) in kcal/mol: 3.670161550304676

 

TD record: 18536216 , LJ energy diff: 12.52396763725319 kcal/mol , MM diff at (QM_high - QM_low) geo.: 55.17871199346693 kcal/mol , QM (high - low) in kcal/mol: 40.63091727419283

 

 

 

TD record: 1762797 , LJ energy diff: -12.298190372660102 kcal/mol , MM diff at (QM_high - QM_low) geo.: -1.4694671054246626 kcal/mol , QM (high - low) in kcal/mol: 6.5431939536331605

TD record: 1762701 , LJ energy diff: 12.164144352496777 kcal/mol , MM diff at (QM_high - QM_low) geo.: 8.300462316045326 kcal/mol , QM (high - low) in kcal/mol: 4.109427074001188

TD record: 2703391 , LJ energy diff: 12.151597811848296 kcal/mol , MM diff at (QM_high - QM_low) geo.: 39.78161702572186 kcal/mol , QM (high - low) in kcal/mol: 38.84592932150169

TD record: 2703392 , LJ energy diff: 11.943861306478613 kcal/mol , MM diff at (QM_high - QM_low) geo.: 39.76571825341077 kcal/mol , QM (high - low) in kcal/mol: 38.99863808303283

TD record: 2703476 , LJ energy diff: 11.900405323788586 kcal/mol , MM diff at (QM_high - QM_low) geo.: 43.707615961403256 kcal/mol , QM (high - low) in kcal/mol: 44.044186221385765

TD record: 2703484 , LJ energy diff: 11.736037734164043 kcal/mol , MM diff at (QM_high - QM_low) geo.: 45.40003698816232 kcal/mol , QM (high - low) in kcal/mol: 43.97030918927665

TD record: 19953583 , LJ energy diff: 11.517462235361426 kcal/mol , MM diff at (QM_high - QM_low) geo.: 10.710360197034177 kcal/mol , QM (high - low) in kcal/mol: 6.45850393683479

TD record: 2703552 , LJ energy diff: 11.321743222997224 kcal/mol , MM diff at (QM_high - QM_low) geo.: 70.70320661573899 kcal/mol , QM (high - low) in kcal/mol: 52.31343703286702

TD record: 1762272 , LJ energy diff: 11.086933340087098 kcal/mol , MM diff at (QM_high - QM_low) geo.: 9.83085363341587 kcal/mol , QM (high - low) in kcal/mol: 10.524059155138621

TD record: 19953580 , LJ energy diff: 11.066783510979807 kcal/mol , MM diff at (QM_high - QM_low) geo.: 10.323849562478607 kcal/mol , QM (high - low) in kcal/mol: 6.037496314122915

TD record: 2703479 , LJ energy diff: 10.949104703644004 kcal/mol , MM diff at (QM_high - QM_low) geo.: 47.61497181906282 kcal/mol , QM (high - low) in kcal/mol: 39.35596301518719

TD record: 2703480 , LJ energy diff: 10.946632760251765 kcal/mol , MM diff at (QM_high - QM_low) geo.: 47.5993163940396 kcal/mol , QM (high - low) in kcal/mol: 39.355432951470306

TD record: 1762264 , LJ energy diff: 10.698318903666545 kcal/mol , MM diff at (QM_high - QM_low) geo.: 13.813833845450844 kcal/mol , QM (high - low) in kcal/mol: 7.039365023541745

TD record: 1762280 , LJ energy diff: 10.663542028518716 kcal/mol , MM diff at (QM_high - QM_low) geo.: 13.73349938878684 kcal/mol , QM (high - low) in kcal/mol: 7.459753710338602

TD record: 1762258 , LJ energy diff: 10.617294213499042 kcal/mol , MM diff at (QM_high - QM_low) geo.: 11.680595982034063 kcal/mol , QM (high - low) in kcal/mol: 6.2617563165509385

TD record: 18045328 , LJ energy diff: 10.609364555705149 kcal/mol , MM diff at (QM_high - QM_low) geo.: 11.681032908447264 kcal/mol , QM (high - low) in kcal/mol: 6.2620925630077435

TD record: 1762548 , LJ energy diff: -10.60515723567452 kcal/mol , MM diff at (QM_high - QM_low) geo.: -0.38560152381241153 kcal/mol , QM (high - low) in kcal/mol: 2.875455108057512

TD record: 21540677 , LJ energy diff: 10.528229907031566 kcal/mol , MM diff at (QM_high - QM_low) geo.: 19.444095418532882 kcal/mol , QM (high - low) in kcal/mol: 13.783090200079549

TD record: 2703474 , LJ energy diff: 10.27516029842987 kcal/mol , MM diff at (QM_high - QM_low) geo.: 70.58443390258458 kcal/mol , QM (high - low) in kcal/mol: 45.10740236475184

TD record: 1762670 , LJ energy diff: 10.23626823318802 kcal/mol , MM diff at (QM_high - QM_low) geo.: 17.39419712937248 kcal/mol , QM (high - low) in kcal/mol: 10.248729078535257

TD record: 18886276 , LJ energy diff: 10.231348159840874 kcal/mol , MM diff at (QM_high - QM_low) geo.: 12.526304330070985 kcal/mol , QM (high - low) in kcal/mol: 9.60130603949048

TD record: 1762252 , LJ energy diff: 10.227748798005088 kcal/mol , MM diff at (QM_high - QM_low) geo.: 18.203302633322068 kcal/mol , QM (high - low) in kcal/mol: 13.12608758610298

TD record: 1762671 , LJ energy diff: 10.217291911353035 kcal/mol , MM diff at (QM_high - QM_low) geo.: 17.377518688062544 kcal/mol , QM (high - low) in kcal/mol: 10.248973205419258

TD record: 1762834 , LJ energy diff: 10.171113420307236 kcal/mol , MM diff at (QM_high - QM_low) geo.: 12.484624407638414 kcal/mol , QM (high - low) in kcal/mol: 7.192938210813314

TD record: 3745398 , LJ energy diff: -9.976355275728595 kcal/mol , MM diff at (QM_high - QM_low) geo.: -0.8881764588217962 kcal/mol , QM (high - low) in kcal/mol: 9.036939481060879

TD record: 4269709 , LJ energy diff: -9.91155271407888 kcal/mol , MM diff at (QM_high - QM_low) geo.: 1.6926260832152025 kcal/mol , QM (high - low) in kcal/mol: 22.540807041581132

TD record: 21540457 , LJ energy diff: 9.60525263859344 kcal/mol , MM diff at (QM_high - QM_low) geo.: 11.46077402703132 kcal/mol , QM (high - low) in kcal/mol: 6.124736612102934

TD record: 18536316 , LJ energy diff: -9.56401640855083 kcal/mol , MM diff at (QM_high - QM_low) geo.: -0.7610702654431734 kcal/mol , QM (high - low) in kcal/mol: 16.360285924764195

TD record: 18886501 , LJ energy diff: 9.512183185654258 kcal/mol , MM diff at (QM_high - QM_low) geo.: 79.40036306841733 kcal/mol , QM (high - low) in kcal/mol: 43.908079069170306

TD record: 21540446 , LJ energy diff: 9.51210256625722 kcal/mol , MM diff at (QM_high - QM_low) geo.: 11.09496346531499 kcal/mol , QM (high - low) in kcal/mol: 6.675786739908551

TD record: 3745474 , LJ energy diff: -9.420224067785707 kcal/mol , MM diff at (QM_high - QM_low) geo.: 0.24811509924260378 kcal/mol , QM (high - low) in kcal/mol: 8.332136216269035

TD record: 1762259 , LJ energy diff: 9.371789343813589 kcal/mol , MM diff at (QM_high - QM_low) geo.: 25.097234248196415 kcal/mol , QM (high - low) in kcal/mol: 18.0650297348085

TD record: 1762118 , LJ energy diff: 9.371141674641207 kcal/mol , MM diff at (QM_high - QM_low) geo.: 4.966166252303083 kcal/mol , QM (high - low) in kcal/mol: 0.5508883672414449

TD record: 21272386 , LJ energy diff: 9.351777048159954 kcal/mol , MM diff at (QM_high - QM_low) geo.: 6.953885067067731 kcal/mol , QM (high - low) in kcal/mol: 2.3664702664529376

TD record: 1762253 , LJ energy diff: 9.247881095130145 kcal/mol , MM diff at (QM_high - QM_low) geo.: 17.64237478616097 kcal/mol , QM (high - low) in kcal/mol: 12.467461347855272

TD record: 3745549 , LJ energy diff: -9.181455061391606 kcal/mol , MM diff at (QM_high - QM_low) geo.: -0.01660318086850765 kcal/mol , QM (high - low) in kcal/mol: 8.0170309214153

TD record: 1762257 , LJ energy diff: 9.110699502045035 kcal/mol , MM diff at (QM_high - QM_low) geo.: 11.989385755822141 kcal/mol , QM (high - low) in kcal/mol: 7.076116452149264

TD record: 1762256 , LJ energy diff: 9.102557483362109 kcal/mol , MM diff at (QM_high - QM_low) geo.: 11.97616987491429 kcal/mol , QM (high - low) in kcal/mol: 7.075971744011768

TD record: 21540727 , LJ energy diff: 9.005899574756159 kcal/mol , MM diff at (QM_high - QM_low) geo.: 6.115508069438917 kcal/mol , QM (high - low) in kcal/mol: 9.689013305168375

TD record: 2703485 , LJ energy diff: 8.900866911157598 kcal/mol , MM diff at (QM_high - QM_low) geo.: 58.84054675629176 kcal/mol , QM (high - low) in kcal/mol: 53.227138768989725

TD record: 18536107 , LJ energy diff: 8.886680511911008 kcal/mol , MM diff at (QM_high - QM_low) geo.: 58.82472169698182 kcal/mol , QM (high - low) in kcal/mol: 53.2257434356573

TD record: 2703481 , LJ energy diff: 8.886680511911008 kcal/mol , MM diff at (QM_high - QM_low) geo.: 58.82472169698182 kcal/mol , QM (high - low) in kcal/mol: 53.2257434356573

TD record: 1762073 , LJ energy diff: 8.88384875734927 kcal/mol , MM diff at (QM_high - QM_low) geo.: 12.713910395476475 kcal/mol , QM (high - low) in kcal/mol: 11.256591831857072

TD record: 3745486 , LJ energy diff: -8.84015146813845 kcal/mol , MM diff at (QM_high - QM_low) geo.: 0.15434351375549937 kcal/mol , QM (high - low) in kcal/mol: 8.863363877271087

TD record: 2703160 , LJ energy diff: 8.83877388333358 kcal/mol , MM diff at (QM_high - QM_low) geo.: 88.34963563395995 kcal/mol , QM (high - low) in kcal/mol: 45.68339547096329

TD record: 1762826 , LJ energy diff: 8.824318162797304 kcal/mol , MM diff at (QM_high - QM_low) geo.: 16.448246341950465 kcal/mol , QM (high - low) in kcal/mol: 15.973740897881513

TD record: 18045668 , LJ energy diff: -8.749958531240482 kcal/mol , MM diff at (QM_high - QM_low) geo.: 35.075532368454134 kcal/mol , QM (high - low) in kcal/mol: 12.562260124185489

TD record: 2703193 , LJ energy diff: 8.532891024474745 kcal/mol , MM diff at (QM_high - QM_low) geo.: 90.71764108111988 kcal/mol , QM (high - low) in kcal/mol: 46.29798911756324

TD record: 1762788 , LJ energy diff: -8.41480504091865 kcal/mol , MM diff at (QM_high - QM_low) geo.: 14.04691465500241 kcal/mol , QM (high - low) in kcal/mol: 9.621978792721176

TD record: 3745409 , LJ energy diff: -8.41328768478474 kcal/mol , MM diff at (QM_high - QM_low) geo.: 1.4986916711976193 kcal/mol , QM (high - low) in kcal/mol: 9.342891297203119

TD record: 4269712 , LJ energy diff: 8.358378361159597 kcal/mol , MM diff at (QM_high - QM_low) geo.: 6.330241352222103 kcal/mol , QM (high - low) in kcal/mol: 2.2788777451039492

TD record: 1762203 , LJ energy diff: 8.353817996567017 kcal/mol , MM diff at (QM_high - QM_low) geo.: 13.036608408314962 kcal/mol , QM (high - low) in kcal/mol: 9.845466279350413

TD record: 18535857 , LJ energy diff: 8.335763285046383 kcal/mol , MM diff at (QM_high - QM_low) geo.: 47.885188958087106 kcal/mol , QM (high - low) in kcal/mol: 42.27178519450509

TD record: 3745400 , LJ energy diff: -8.329472534487486 kcal/mol , MM diff at (QM_high - QM_low) geo.: 1.4779367730522779 kcal/mol , QM (high - low) in kcal/mol: 9.875003128012136

TD record: 18536217 , LJ energy diff: 8.314989949995049 kcal/mol , MM diff at (QM_high - QM_low) geo.: 52.61631207799164 kcal/mol , QM (high - low) in kcal/mol: 33.818754337006034

TD record: 1762231 , LJ energy diff: 8.23661131695181 kcal/mol , MM diff at (QM_high - QM_low) geo.: 6.40934104465348 kcal/mol , QM (high - low) in kcal/mol: 1.8174842542398804

TD record: 1762837 , LJ energy diff: 8.191630189098039 kcal/mol , MM diff at (QM_high - QM_low) geo.: 1.5738829210932295 kcal/mol , QM (high - low) in kcal/mol: 3.1953118471005943

TD record: 21540671 , LJ energy diff: 8.090512082128607 kcal/mol , MM diff at (QM_high - QM_low) geo.: 10.8341382669716 kcal/mol , QM (high - low) in kcal/mol: 7.268966867557692

TD record: 21272412 , LJ energy diff: 8.082775624723162 kcal/mol , MM diff at (QM_high - QM_low) geo.: 11.363769452869676 kcal/mol , QM (high - low) in kcal/mol: 5.845997193308935

TD record: 2703233 , LJ energy diff: -8.073510310654926 kcal/mol , MM diff at (QM_high - QM_low) geo.: 0.2595504917297262 kcal/mol , QM (high - low) in kcal/mol: 5.341625861157694

TD record: 18886266 , LJ energy diff: -8.049405319879865 kcal/mol , MM diff at (QM_high - QM_low) geo.: 3.7668521633647174 kcal/mol , QM (high - low) in kcal/mol: 15.460859061710403

TD record: 1762274 , LJ energy diff: 8.047367723899969 kcal/mol , MM diff at (QM_high - QM_low) geo.: 12.384971863182813 kcal/mol , QM (high - low) in kcal/mol: 8.615397654158077

TD record: 2703472 , LJ energy diff: 8.045109945836233 kcal/mol , MM diff at (QM_high - QM_low) geo.: 59.51951590511209 kcal/mol , QM (high - low) in kcal/mol: 52.92677668840244

Molecules below have LJ energy difference less than 0.01 kcal/mol

TD record: 18535822 , LJ energy diff: 0.009110961068785173 kcal/mol , MM diff at (QM_high - QM_low) geo.: 5.250257625162746 kcal/mol , QM (high - low) in kcal/mol: 5.712266550990404

TD record: 2703248 , LJ energy diff: 0.008756262864915154 kcal/mol , MM diff at (QM_high - QM_low) geo.: -0.8797876706398 kcal/mol , QM (high - low) in kcal/mol: 4.640043518701347

TD record: 21540529 , LJ energy diff: 0.008120386393492218 kcal/mol , MM diff at (QM_high - QM_low) geo.: 2.995931370613775 kcal/mol , QM (high - low) in kcal/mol: 4.524115048318242

TD record: 1762432 , LJ energy diff: -0.007787887598928123 kcal/mol , MM diff at (QM_high - QM_low) geo.: 2.0518518878141094 kcal/mol , QM (high - low) in kcal/mol: 2.7713398298135754

TD record: 1762655 , LJ energy diff: -0.0076333300069482135 kcal/mol , MM diff at (QM_high - QM_low) geo.: 0.48977996376950017 kcal/mol , QM (high - low) in kcal/mol: 5.10513186105123

TD record: 18535888 , LJ energy diff: 0.007533042054398642 kcal/mol , MM diff at (QM_high - QM_low) geo.: 3.011292668766515 kcal/mol , QM (high - low) in kcal/mol: 4.533810022475676

TD record: 1762425 , LJ energy diff: 0.007491646460692447 kcal/mol , MM diff at (QM_high - QM_low) geo.: 3.0112301326204616 kcal/mol , QM (high - low) in kcal/mol: 4.53381223785294

TD record: 18536042 , LJ energy diff: 0.007448962713611562 kcal/mol , MM diff at (QM_high - QM_low) geo.: 0.016327191411303232 kcal/mol , QM (high - low) in kcal/mol: 0.006326170431525611

TD record: 1762310 , LJ energy diff: -0.0069544213908626085 kcal/mol , MM diff at (QM_high - QM_low) geo.: 3.0220768438053556 kcal/mol , QM (high - low) in kcal/mol: 5.509882169089318

TD record: 18045312 , LJ energy diff: -0.006954310106888711 kcal/mol , MM diff at (QM_high - QM_low) geo.: 3.0220762574207916 kcal/mol , QM (high - low) in kcal/mol: 5.509882224341771

TD record: 18045337 , LJ energy diff: -0.0068034877144032 kcal/mol , MM diff at (QM_high - QM_low) geo.: 4.215119802018208 kcal/mol , QM (high - low) in kcal/mol: 7.210871568124686

TD record: 18536094 , LJ energy diff: -0.006586904888913558 kcal/mol , MM diff at (QM_high - QM_low) geo.: 22.805720175125018 kcal/mol , QM (high - low) in kcal/mol: 33.83109912537752

TD record: 2703238 , LJ energy diff: -0.006586904888913558 kcal/mol , MM diff at (QM_high - QM_low) geo.: 22.805720175125018 kcal/mol , QM (high - low) in kcal/mol: 33.83109912537752

TD record: 21272420 , LJ energy diff: 0.006387785935269008 kcal/mol , MM diff at (QM_high - QM_low) geo.: 6.416525396676363 kcal/mol , QM (high - low) in kcal/mol: 11.723671578498152

TD record: 2703081 , LJ energy diff: 0.006065071500417393 kcal/mol , MM diff at (QM_high - QM_low) geo.: 66.87017439713938 kcal/mol , QM (high - low) in kcal/mol: 25.783543070110138

TD record: 2703077 , LJ energy diff: 0.006051997101018183 kcal/mol , MM diff at (QM_high - QM_low) geo.: 66.78067983086083 kcal/mol , QM (high - low) in kcal/mol: 25.78350822584056

TD record: 2703078 , LJ energy diff: 0.005925226197355492 kcal/mol , MM diff at (QM_high - QM_low) geo.: 60.612598104700254 kcal/mol , QM (high - low) in kcal/mol: 25.89212307621934

TD record: 2703076 , LJ energy diff: 0.004902309548590111 kcal/mol , MM diff at (QM_high - QM_low) geo.: 7.00447815865102 kcal/mol , QM (high - low) in kcal/mol: 8.141130936551614

TD record: 18537036 , LJ energy diff: 0.004705675029447409 kcal/mol , MM diff at (QM_high - QM_low) geo.: 0.014264682490960467 kcal/mol , QM (high - low) in kcal/mol: 0.20855859554762765

TD record: 2703283 , LJ energy diff: -0.004586776417092542 kcal/mol , MM diff at (QM_high - QM_low) geo.: 22.338655184229708 kcal/mol , QM (high - low) in kcal/mol: 44.08944019188135

TD record: 2703079 , LJ energy diff: 0.003567900223513658 kcal/mol , MM diff at (QM_high - QM_low) geo.: 6.554573725846847 kcal/mol , QM (high - low) in kcal/mol: 8.196716620394712

TD record: 2703080 , LJ energy diff: 0.0026277269499219227 kcal/mol , MM diff at (QM_high - QM_low) geo.: 9.440178828105836 kcal/mol , QM (high - low) in kcal/mol: 6.978680149105025

TD record: 2703083 , LJ energy diff: 0.002162704221746359 kcal/mol , MM diff at (QM_high - QM_low) geo.: 9.137037991400723 kcal/mol , QM (high - low) in kcal/mol: 7.039993609891664

TD record: 1762490 , LJ energy diff: 0.0015941866279066685 kcal/mol , MM diff at (QM_high - QM_low) geo.: 4.240662235142963 kcal/mol , QM (high - low) in kcal/mol: 7.210431676697238

TD record: 2703070 , LJ energy diff: 0.0014683773636916253 kcal/mol , MM diff at (QM_high - QM_low) geo.: 22.05368455602466 kcal/mol , QM (high - low) in kcal/mol: 18.531754637584083

TD record: 2703074 , LJ energy diff: 0.0014683716159148014 kcal/mol , MM diff at (QM_high - QM_low) geo.: 8.345570247243304 kcal/mol , QM (high - low) in kcal/mol: 18.531754577373533

TD record: 2703072 , LJ energy diff: -0.0009461857980251481 kcal/mol , MM diff at (QM_high - QM_low) geo.: 21.479014794389805 kcal/mol , QM (high - low) in kcal/mol: 18.807472842038177

TD record: 2703075 , LJ energy diff: -0.0009457940687144506 kcal/mol , MM diff at (QM_high - QM_low) geo.: 7.767899950190502 kcal/mol , QM (high - low) in kcal/mol: 18.80748251123537

TD record: 2703045 , LJ energy diff: -0.0006838779781103898 kcal/mol , MM diff at (QM_high - QM_low) geo.: 1.3561954262822815 kcal/mol , QM (high - low) in kcal/mol: 1.3475109273716785

TD record: 2703046 , LJ energy diff: -0.0006838623791488004 kcal/mol , MM diff at (QM_high - QM_low) geo.: 1.3562403619042998 kcal/mol , QM (high - low) in kcal/mol: 1.347511766074673

TD record: 2703286 , LJ energy diff: 0.0005742452751349371 kcal/mol , MM diff at (QM_high - QM_low) geo.: 0.5556219979909045 kcal/mol , QM (high - low) in kcal/mol: 8.416919255334747

TD record: 2703285 , LJ energy diff: 0.0005741570934063905 kcal/mol , MM diff at (QM_high - QM_low) geo.: 0.5577294667946688 kcal/mol , QM (high - low) in kcal/mol: 8.416937828719858

TD record: 2703048 , LJ energy diff: -1.9851971895768383e-05 kcal/mol , MM diff at (QM_high - QM_low) geo.: 1.1219800852832709 kcal/mol , QM (high - low) in kcal/mol: 1.2737210907235148

TD record: 2703047 , LJ energy diff: -1.9850590757775023e-05 kcal/mol , MM diff at (QM_high - QM_low) geo.: 1.121929314363135 kcal/mol , QM (high - low) in kcal/mol: 1.2737205330179477