X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMREMD%2Fff_1l2y%2Ffort.2;h=c6b6e0a0bb357b26c8943af41b517ec762db6fe0;hb=a006e7a005da9177ff9a9eab77e5b15cfcfb9fda;hp=0d079b9726504f27cf676f9cd73b2ab2c8401aef;hpb=ed61b513686e36bded0e03e1e6e66d7d21d4981f;p=unres.git diff --git a/examples/unres/new/MREMD/ff_1l2y/fort.2 b/examples/unres/new/MREMD/ff_1l2y/fort.2 index 0d079b9..c6b6e0a 100644 --- a/examples/unres/new/MREMD/ff_1l2y/fort.2 +++ b/examples/unres/new/MREMD/ff_1l2y/fort.2 @@ -1,104 +1,113 @@ Start reading THETA_PDB End reading THETA_PDB - acceleration/energy drift too large 3.43185235855872 - 16.2196086436649 split increased to 2 itime 613371 + acceleration/energy drift too large 8.75469407693134 + 100.947155014428 split increased to 2 itime 970413 itsplit 1 - acceleration/energy drift too large 3.66504533433393 - 16.2646124086846 split increased to 2 itime 754973 + acceleration/energy drift too large 11.9813494885241 + 151.023155270513 split increased to 2 itime 974224 itsplit 1 - acceleration/energy drift too large 7.98091478068989 - 41.0669583196819 split increased to 2 itime 850487 + acceleration/energy drift too large 6.34134188119507 + 33.8591387762422 split increased to 2 itime 849330 itsplit 1 - acceleration/energy drift too large 11.9514259433991 - 262.197871675325 split increased to 2 itime 943100 + acceleration/energy drift too large 10.4386757972384 + 197.930632539386 split increased to 2 itime 998141 itsplit 1 - acceleration/energy drift too large 3.82431546162743 - 10.2319898340853 split increased to 2 itime 973009 + acceleration/energy drift too large 3.29672929989142 + 75.2614666762338 split increased to 4 itime 998141 + itsplit 2 + acceleration/energy drift too large 2.36653778137160 + 144.675440167035 split increased to 8 itime 998141 + itsplit 4 + acceleration/energy drift too large 1.12808537973992 + 126.840116141663 split increased to 16 itime 998141 + itsplit 7 + acceleration/energy drift too large 0.643283558309138 + 165.191761588105 split increased to 32 itime 998141 + itsplit 13 + acceleration/energy drift too large 10.3943279509865 + 60.3414655409778 split increased to 2 itime 951163 + itsplit 1 + acceleration/energy drift too large 3.26318326765345 + 22.1400423103924 split increased to 4 itime 951163 + itsplit 2 + acceleration/energy drift too large 4.46702446482154 + 12.9174595938524 split increased to 2 itime 841267 itsplit 1 - acceleration/energy drift too large 10.1245218337678 - 137.445161607889 split increased to 2 itime 979219 + acceleration/energy drift too large 8.71015825849746 + 45.9740270072640 split increased to 2 itime 853135 itsplit 1 - acceleration/energy drift too large 2.14968786460024 - 25.7279519847659 split increased to 4 itime 979219 - itsplit 2 - acceleration/energy drift too large 8.31037047261400 - 22.8275131151792 split increased to 2 itime 959998 + acceleration/energy drift too large 5.22578093845543 + 36.3963033292437 split increased to 2 itime 935778 itsplit 1 - acceleration/energy drift too large 3.53229258083193 - 19.4128791103592 split increased to 2 itime 992135 + acceleration/energy drift too large 17.2977275225635 + 300.448750398714 split increased to 2 itime 968761 itsplit 1 - acceleration/energy drift too large 2.88306927095639 - 21.2611731301506 split increased to 4 itime 859517 - itsplit 2 - acceleration/energy drift too large 2.92264537993241 - 10.2930575441355 split increased to 2 itime 937590 + acceleration/energy drift too large 6.92954827779004 + 99.2081768941197 split increased to 2 itime 930381 itsplit 1 - acceleration/energy drift too large 3.75304623592573 - 22.3219390021736 split increased to 2 itime 757120 + acceleration/energy drift too large 21.9400879393517 + 300.553629084162 split increased to 2 itime 944336 itsplit 1 - acceleration/energy drift too large 4.59284388361391 - 22.2039424418907 split increased to 2 itime 823998 + acceleration/energy drift too large 2.85510125955739 + 11.3635262600859 split increased to 2 itime 977572 itsplit 1 - acceleration/energy drift too large 3.10461678611688 - 12.1706051890230 split increased to 2 itime 846447 + acceleration/energy drift too large 3.51417377277529 + 10.8713790550659 split increased to 2 itime 977573 itsplit 1 - acceleration/energy drift too large 4.41156084454137 - 22.1137014241566 split increased to 2 itime 937929 + acceleration/energy drift too large 5.10982782323423 + 16.9370203541357 split increased to 2 itime 911018 itsplit 1 - acceleration/energy drift too large 3.50039486112450 - 15.7458458256481 split increased to 2 itime 944460 + acceleration/energy drift too large 17.8509240365023 + 200.471178398803 split increased to 2 itime 925235 itsplit 1 - acceleration/energy drift too large 3.30883759229596 - 10.6280068948011 split increased to 2 itime 933058 + acceleration/energy drift too large 8.91893850848231 + 51.5063648092223 split increased to 2 itime 961803 itsplit 1 - acceleration/energy drift too large 3.20356169837237 - 11.0128739134781 split increased to 2 itime 964157 + acceleration/energy drift too large 4.78009519824987 + 14.7585639383405 split increased to 2 itime 993826 itsplit 1 - acceleration/energy drift too large 4.08691541912856 - 11.3284357678194 split increased to 2 itime 966017 + acceleration/energy drift too large 4.69783633685660 + 19.9091272165687 split increased to 2 itime 987661 itsplit 1 - acceleration/energy drift too large 5.05482930949698 - 35.9740035589400 split increased to 2 itime 992961 + acceleration/energy drift too large 4.07146496621216 + 10.8616089705807 split increased to 2 itime 982655 itsplit 1 - acceleration/energy drift too large 4.34413796683001 - 27.2331580948769 split increased to 2 itime 937156 + acceleration/energy drift too large 3.49986118817264 + 24.2524197529414 split increased to 2 itime 976295 itsplit 1 - acceleration/energy drift too large 9.03779826550718 - 45.6216772286557 split increased to 2 itime 977435 + acceleration/energy drift too large 9.62427395120321 + 602.413168794923 split increased to 4 itime 976295 itsplit 1 - acceleration/energy drift too large 3.72624499567532 - 26.2077680219199 split increased to 4 itime 959124 + acceleration/energy drift too large 1.20185405427270 + 37.6142270255815 split increased to 8 itime 976295 itsplit 1 - acceleration/energy drift too large 6.99293382727552 - 30.6236565559636 split increased to 2 itime 982498 + acceleration/energy drift too large 3.66139523296962 + 18.8311473470532 split increased to 2 itime 981840 itsplit 1 - acceleration/energy drift too large 2.02334623342474 - 10.6899899600383 split increased to 4 itime 982498 - itsplit 2 - acceleration/energy drift too large 4.27348446188953 - 23.8139989316928 split increased to 2 itime 856575 + acceleration/energy drift too large 5.63185918335395 + 157.601376597025 split increased to 4 itime 688199 itsplit 1 - acceleration/energy drift too large 5.06908147335636 - 14.3300662924125 split increased to 2 itime 949603 + acceleration/energy drift too large 1.19767870166086 + 30.2336531567217 split increased to 8 itime 688199 itsplit 1 - acceleration/energy drift too large 13.0761251223644 - 102.769454457586 split increased to 2 itime 975182 + acceleration/energy drift too large 7.13125651258700 + 17.4197684174688 split increased to 2 itime 708828 itsplit 1 - acceleration/energy drift too large 5.09641366178938 - 62.5190751148624 split increased to 4 itime 975182 + acceleration/energy drift too large 6.67624630468350 + 60.0565026510500 split increased to 2 itime 818987 itsplit 1 - - 119.207570535317 split increased to 2 itime 945173 + acceleration/energy drift too large 2.07847064010115 + 21.6817010181585 split increased to 4 itime 818987 + itsplit 2 + acceleration/energy drift too large 4.61985170896771 + 11.7915987073102 split increased to 2 itime 835065 itsplit 1 - acceleration/energy drift too large 5.16012279221592 - 20.0653589051293 split increased to 2 itime 959536 + acceleration/energy drift too large 7.26178113403994 + 33.7065992004155 split increased to 2 itime 934007 itsplit 1 - acceleration/energy drift too large 5.90106950681416 - 25.3122291231396 split increased to 2 itime 959537 + acceleration/energy drift too large 4.97149663568859 + 26.0825181221898 split increased to 2 itime 973247 itsplit 1 - acceleration/energy drift too large 1.99528407423275 - 10.4255266715436 split increased to 4 itime 959537 - itsplit 2 - acceleration/energy drift too large 2.81448185751381 - 12.0799811527520 split increased to 2 itime 997247 + acceleration/energy drift too large 7.32517334595591 + 29.3609714595789 split increased to 2 itime 986402 itsplit 1