X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=ctest%2Fnewcorr%2F1L2Y_clust.inp;h=cb48b9db382f0ad7f02f4f0640dd81796898c3dc;hb=c46050d45363648da9c11246030db4b038ad4aa8;hp=f7a47ba13dbce43f08e937953dcdff8673ce5b62;hpb=01df9c4e865c1c5c100a7132ed5a0819a5b52410;p=unres.git diff --git a/ctest/newcorr/1L2Y_clust.inp b/ctest/newcorr/1L2Y_clust.inp index f7a47ba..cb48b9d 100644 --- a/ctest/newcorr/1L2Y_clust.inp +++ b/ctest/newcorr/1L2Y_clust.inp @@ -1,5 +1,5 @@ 1L2Y clustering -nres=22 n_ene=18 ncut=0 cutoff=-58.0 pdbref rescale=2 PRINT_CART PDBOUT=1 & +nres=22 ncut=0 cutoff=-58.0 pdbref rescale=2 PRINT_CART PDBOUT=1 & iopt=1 temper=280 one_letter tormode=2 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 &