X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?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=65d5f380464b9ca8a51237da7e04e6ddb42c44d5;hb=a006e7a005da9177ff9a9eab77e5b15cfcfb9fda;hp=e8a026094cc00e47ef9e8f40846a1e2031d6da8c;hpb=ed61b513686e36bded0e03e1e6e66d7d21d4981f;p=unres.git diff --git a/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/fort.2 b/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/fort.2 index e8a0260..65d5f38 100644 --- a/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/fort.2 +++ b/examples/unres/new/REMD/Nose-Hoover/ff_1l2y/fort.2 @@ -5,7 +5,7 @@ Mol.Phys. 87 1117 (1996) Martyna et al. NVT-XI-RESPA algorithm Temperature: 300.00000 Q = 1.00000 - H0= 234.175071150677 + H0= 216.062823208447 acceleration/energy drift too large 60509.0840965407 2009862066.08707 split increased to 2 itime 615542 itsplit 1