X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2Fnew%2FREMD%2FNose-Hoover%2Fff_1l2y%2Ffort.2;fp=examples%2Funres%2Fnew%2FREMD%2FNose-Hoover%2Fff_1l2y%2Ffort.2;h=0000000000000000000000000000000000000000;hp=65d5f380464b9ca8a51237da7e04e6ddb42c44d5;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/fort.2 b/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/fort.2 deleted file mode 100644 index 65d5f38..0000000 --- a/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/fort.2 +++ /dev/null @@ -1,23 +0,0 @@ - Start reading THETA_PDB - End reading THETA_PDB -Nose-Hoover bath calculation -Mol.Phys. 87 1117 (1996) Martyna et al. -NVT-XI-RESPA algorithm - Temperature: 300.00000 - Q = 1.00000 - H0= 216.062823208447 - acceleration/energy drift too large 60509.0840965407 - 2009862066.08707 split increased to 2 itime 615542 - itsplit 1 - acceleration/energy drift too large 8.36108835545887 - 10.3419285707564 split increased to 2 itime 992532 - itsplit 1 - acceleration/energy drift too large 10.5635007751565 - 19.4216957429601 split increased to 2 itime 766305 - itsplit 1 - acceleration/energy drift too large 9.70781526288116 - 14.4196992513867 split increased to 2 itime 793876 - itsplit 1 - acceleration/energy drift too large 16.5925673447319 - 76.5976289448367 split increased to 2 itime 829316 - itsplit 1