X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=ctest%2Fnewcorr%2F1DKZcut-checkgrad.inp;h=c4e142fa1a66b1b0240305d70ba971ea69f86930;hb=503ddd0fa0ca1fd13f556c404042f85c0d1a06eb;hp=4d8b5934039e43fb5cf0d3cd4d0a190d5d46ef1d;hpb=0ba721f554a92c068c1b79ff43f098cb354047f2;p=unres.git diff --git a/ctest/newcorr/1DKZcut-checkgrad.inp b/ctest/newcorr/1DKZcut-checkgrad.inp index 4d8b593..c4e142f 100644 --- a/ctest/newcorr/1DKZcut-checkgrad.inp +++ b/ctest/newcorr/1DKZcut-checkgrad.inp @@ -1,6 +1,6 @@ multichain energy test SEED=-3059743 PDBSTART REFSTR PDBREF PDBOUT DISTCHAINMAX=100 checkgrad cart & -tormode=2 +tormode=2 delta=1.0e-4 WSC=0.81230 WSCP=1.20420 WELEC=0.87690 WBOND=1.00000 WANG=1.97730 & WSCLOC=0.063657 WTOR=1.41540 WTORD=0.00000 WCORRH=0.00000 WCORR5=0.00000 & WCORR6=0.00000 WEL_LOC=0.036638 WTURN3=1.45110 WTURN4=0.00000 WTURN6=0.00000 &