X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Funres.F;h=073c94fc47c9592a0de4f61eab8c1f939b8782f5;hb=82175e15828d8aa5385d50d1a140bc736afc90c3;hp=0e924f7171a12cec203fe6e1de9adab17446d445;hpb=ae343dd7fc68f16000a4b0187ff5d29eab82a86f;p=unres.git diff --git a/source/unres/src_MD-M/unres.F b/source/unres/src_MD-M/unres.F index 0e924f7..073c94f 100644 --- a/source/unres/src_MD-M/unres.F +++ b/source/unres/src_MD-M/unres.F @@ -303,7 +303,7 @@ crc overlap test if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.) call briefout(0,etot) endif - if (outpdb) call pdbout(etot,titel(:32),ipdb) + if (outpdb) call pdbout(etot,titel(:50),ipdb) if (outmol2) call mol2out(etot,titel(:32)) return end @@ -341,7 +341,7 @@ c--------------------------------------------------------------------------- call enerprint(energy(0)) call intout call briefout(0,etot) - if (outpdb) call pdbout(etot,titel(:32),ipdb) + if (outpdb) call pdbout(etot,titel(:50),ipdb) if (outmol2) call mol2out(etot,titel(:32)) if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.) write (iout,'(a,i3)') 'SUMSL return code:',iretcode