X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2Fnew%2FREMD%2FNose-Hoover%2Fff_gab%2Ffort.2;fp=examples%2Funres%2Fnew%2FREMD%2FNose-Hoover%2Fff_gab%2Ffort.2;h=0000000000000000000000000000000000000000;hp=2a476fe0a8cbbf580465272f7daaf46d2e9a18b0;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/new/REMD/Nose-Hoover/ff_gab/fort.2 b/examples/unres/new/REMD/Nose-Hoover/ff_gab/fort.2 deleted file mode 100644 index 2a476fe..0000000 --- a/examples/unres/new/REMD/Nose-Hoover/ff_gab/fort.2 +++ /dev/null @@ -1,246 +0,0 @@ -Nose-Hoover bath calculation -Mol.Phys. 87 1117 (1996) Martyna et al. -NVT-XI-RESPA algorithm - Temperature: 300.00000 - Q = 1.00000 - H0= 146.016207180849 - acceleration/energy drift too large 10.4474823952748 - 13.7185899653044 split increased to 2 itime 479029 - itsplit 1 - acceleration/energy drift too large 10.0838908445385 - 12.2081129546542 split increased to 2 itime 646904 - itsplit 1 - acceleration/energy drift too large 9.80764455252755 - 11.4190657483492 split increased to 2 itime 661628 - itsplit 1 - acceleration/energy drift too large 8.38400743034376 - 10.2755232741894 split increased to 2 itime 671315 - itsplit 1 - acceleration/energy drift too large 9.07834943093149 - 27.1854416579199 split increased to 2 itime 739404 - itsplit 1 - acceleration/energy drift too large 12.3887928192314 - 16.0947169915698 split increased to 2 itime 600324 - itsplit 1 - acceleration/energy drift too large 11.3575819375894 - 13.8933334230441 split increased to 2 itime 903223 - itsplit 1 - acceleration/energy drift too large 8.99734226275541 - 10.2811543952551 split increased to 2 itime 581229 - itsplit 1 - acceleration/energy drift too large 7.19126369265817 - 18.8964081601177 split increased to 2 itime 581846 - itsplit 1 - acceleration/energy drift too large 12.1643246330128 - 13.9036523759266 split increased to 2 itime 620500 - itsplit 1 - acceleration/energy drift too large 16.6476884800482 - 24.8020219762849 split increased to 2 itime 683729 - itsplit 1 - acceleration/energy drift too large 14.0028672783607 - 14.7576429434212 split increased to 2 itime 717208 - itsplit 1 - acceleration/energy drift too large 15.6159329535257 - 22.1751951700777 split increased to 2 itime 757550 - itsplit 1 - acceleration/energy drift too large 13.2876296609883 - 17.0874378977790 split increased to 2 itime 775852 - itsplit 1 - acceleration/energy drift too large 11.6443819324130 - 13.0734801444184 split increased to 2 itime 855501 - itsplit 1 - acceleration/energy drift too large 6.43821015262811 - 10.0473948238442 split increased to 2 itime 934300 - itsplit 1 - acceleration/energy drift too large 13.2043551429437 - 14.6292523333090 split increased to 2 itime 813883 - itsplit 1 - acceleration/energy drift too large 15.9850982990572 - 20.2597118382661 split increased to 2 itime 832329 - itsplit 1 - acceleration/energy drift too large 6.14680597161888 - 14.8530808147243 split increased to 2 itime 842717 - itsplit 1 - acceleration/energy drift too large 9.33736541306102 - 10.4713605017938 split increased to 2 itime 875236 - itsplit 1 - acceleration/energy drift too large 11.0607224694794 - 14.1727702106929 split increased to 2 itime 910181 - itsplit 1 - acceleration/energy drift too large 11.6189292087344 - 14.5093689178102 split increased to 2 itime 949710 - itsplit 1 - acceleration/energy drift too large 14.0810192159906 - 18.5982686179372 split increased to 2 itime 932087 - itsplit 1 - acceleration/energy drift too large 12.3284804673517 - 14.6789520670565 split increased to 2 itime 938515 - itsplit 1 - acceleration/energy drift too large 8.61646330143675 - 19.2744211878315 split increased to 2 itime 949780 - itsplit 1 - acceleration/energy drift too large 10.8708125328600 - 10.8949927882557 split increased to 2 itime 751320 - itsplit 1 - acceleration/energy drift too large 10.5963506583048 - 11.8629454390658 split increased to 2 itime 844776 - itsplit 1 - acceleration/energy drift too large 13.3216458457687 - 23.1487810107251 split increased to 2 itime 949649 - itsplit 1 - acceleration/energy drift too large 25.8684109125810 - 51.8837106041120 split increased to 2 itime 616909 - itsplit 1 - acceleration/energy drift too large 14.1375362351339 - 17.9935298408876 split increased to 2 itime 625870 - itsplit 1 - acceleration/energy drift too large 5.70047603606416 - 10.2837618477216 split increased to 2 itime 654698 - itsplit 1 - acceleration/energy drift too large 11.7154337294531 - 14.6952436807384 split increased to 2 itime 655197 - itsplit 1 - acceleration/energy drift too large 14.1078294084717 - 16.0759860779535 split increased to 2 itime 663062 - itsplit 1 - acceleration/energy drift too large 9.44750545589540 - 13.4124482887411 split increased to 2 itime 679707 - itsplit 1 - acceleration/energy drift too large 9.77454169928706 - 14.4160430839264 split increased to 2 itime 695040 - itsplit 1 - acceleration/energy drift too large 21.1252382570723 - 33.2827275053894 split increased to 2 itime 701263 - itsplit 1 - acceleration/energy drift too large 7.34398142700942 - 11.3835828293925 split increased to 2 itime 703957 - itsplit 1 - acceleration/energy drift too large 13.7556155356365 - 18.0257138218000 split increased to 2 itime 705077 - itsplit 1 - acceleration/energy drift too large 10.5724342406466 - 13.6013865205178 split increased to 2 itime 705528 - itsplit 1 - acceleration/energy drift too large 12.5996450434682 - 16.3220512614375 split increased to 2 itime 720220 - itsplit 1 - acceleration/energy drift too large 9.51272369450176 - 13.5150720918082 split increased to 2 itime 858152 - itsplit 1 - acceleration/energy drift too large 9.72679427808291 - 12.2957157577816 split increased to 2 itime 882947 - itsplit 1 - acceleration/energy drift too large 13.5710660568682 - 14.6814545066447 split increased to 2 itime 902305 - itsplit 1 - acceleration/energy drift too large 11.3203577801118 - 11.9949138592315 split increased to 2 itime 946838 - itsplit 1 - acceleration/energy drift too large 10.1915592779584 - 11.9697890533074 split increased to 2 itime 965203 - itsplit 1 - acceleration/energy drift too large 11.4139906777648 - 12.8266257785600 split increased to 2 itime 987887 - itsplit 1 - acceleration/energy drift too large 10.1215024687959 - 11.3439420857059 split increased to 2 itime 988588 - itsplit 1 - acceleration/energy drift too large 6.40534837074609 - 11.8289285098342 split increased to 2 itime 993303 - itsplit 1 - acceleration/energy drift too large 12.5318608340117 - 12.3079794154994 split increased to 2 itime 869354 - itsplit 1 - acceleration/energy drift too large 10.7702626974841 - 11.1926240875265 split increased to 2 itime 870042 - itsplit 1 - acceleration/energy drift too large 11.8318368899338 - 18.2887856049860 split increased to 2 itime 887090 - itsplit 1 - acceleration/energy drift too large 13.5782746275625 - 17.2033022974206 split increased to 2 itime 899570 - itsplit 1 - acceleration/energy drift too large 10.5937826281636 - 12.9193561803566 split increased to 2 itime 917632 - itsplit 1 - acceleration/energy drift too large 12.7382735474666 - 23.8057416004538 split increased to 2 itime 862606 - itsplit 1 - acceleration/energy drift too large 12.8161088239592 - 20.0634873434015 split increased to 2 itime 867987 - itsplit 1 - acceleration/energy drift too large 8.91742591449242 - 21.1233184809437 split increased to 2 itime 877127 - itsplit 1 - acceleration/energy drift too large 10.5301129572376 - 14.1074316255991 split increased to 2 itime 894790 - itsplit 1 - acceleration/energy drift too large 5.48742337786594 - 12.3567344690496 split increased to 2 itime 897432 - itsplit 1 - acceleration/energy drift too large 6.83526781112601 - 10.1599149243719 split increased to 2 itime 919726 - itsplit 1 - acceleration/energy drift too large 15.4248669302037 - 16.3244929738029 split increased to 2 itime 956811 - itsplit 1 - acceleration/energy drift too large 14.5504999773637 - 18.3443024702016 split increased to 2 itime 966303 - itsplit 1 - acceleration/energy drift too large 9.73465458464157 - 12.5187844004519 split increased to 2 itime 982327 - itsplit 1 - acceleration/energy drift too large 10.3142759067405 - 8.09352318026961 split increased to 2 itime 949011 - itsplit 1 - acceleration/energy drift too large 5.92521390460634 - 11.6716885606083 split increased to 2 itime 998072 - itsplit 1 - acceleration/energy drift too large 10.6802573090439 - 16.2924264500361 split increased to 2 itime 987735 - itsplit 1 - acceleration/energy drift too large 8.17481710226301 - 10.8759308607862 split increased to 2 itime 988606 - itsplit 1 - acceleration/energy drift too large 9.82020966622212 - 11.0272620258464 split increased to 2 itime 996063 - itsplit 1 - acceleration/energy drift too large 12.4557123052432 - 11.4846735511055 split increased to 2 itime 996926 - itsplit 1 - acceleration/energy drift too large 9.77048320605013 - 10.0709590575513 split increased to 2 itime 840270 - itsplit 1 - acceleration/energy drift too large 10.5635113176783 - 8.83926622287814 split increased to 2 itime 856824 - itsplit 1 - acceleration/energy drift too large 10.1308929674323 - 46.5628712148842 split increased to 2 itime 863772 - itsplit 1 - acceleration/energy drift too large 12.7809612412840 - 19.6186368998735 split increased to 2 itime 878322 - itsplit 1 - acceleration/energy drift too large 11.0601646360236 - 17.2925713933622 split increased to 2 itime 888840 - itsplit 1 - acceleration/energy drift too large 9.93183128963256 - 10.8405930762510 split increased to 2 itime 896508 - itsplit 1 - acceleration/energy drift too large 17.9023746026882 - 34.7821519628988 split increased to 2 itime 912284 - itsplit 1 - acceleration/energy drift too large 11.8039428143911 - 43.1144312418701 split increased to 2 itime 931323 - itsplit 1 - acceleration/energy drift too large 20.0065463758034 - 32.0358774931549 split increased to 2 itime 934018 - itsplit 1 - acceleration/energy drift too large 9.43791393567064 - 11.4751227228912 split increased to 2 itime 940234 - itsplit 1 - acceleration/energy drift too large 7.15796134750659 - 13.0379454261872 split increased to 2 itime 979385 - itsplit 1 - acceleration/energy drift too large 12.8124825327680 - 12.5020146513501 split increased to 2 itime 986130 - itsplit 1