X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=ctest%2F1L2Y_clust.inp;fp=ctest%2F1L2Y_clust.inp;h=3c3e198dd2849678dc28a09eadcb3970c02b5f96;hb=9e7b4842e178ffd4545928c7fff1989630d6936c;hp=a08fcb8988dab2225abae0d6ff459f69b176dce3;hpb=c6689518f09c80df092a65ea2086842f6d2079a5;p=unres.git diff --git a/ctest/1L2Y_clust.inp b/ctest/1L2Y_clust.inp index a08fcb8..3c3e198 100644 --- a/ctest/1L2Y_clust.inp +++ b/ctest/1L2Y_clust.inp @@ -1,5 +1,5 @@ 1L2Y clustering -nres=22 n_ene=18 ncut=1 cutoff=-58.0 pdbref rescale=2 PRINT_CART PDBOUT=1 & +nres=22 n_ene=18 ncut=0 cutoff=-58.0 pdbref rescale=2 PRINT_CART PDBOUT=1 & iopt=1 temper=280 one_letter WSC=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 & WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &