X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Freadrtns_CSA.F;fp=source%2Funres%2Fsrc_MD-M%2Freadrtns_CSA.F;h=6a6efd914c540954e9f2ef7144b4b19ba63f623d;hb=f038962fbb96e0c2c6f1ccb910373ceddd5b387b;hp=85e9ee36816de435d089a9513fed752f20dc471a;hpb=0ef28a0babbfafd06d3977c622ecbe98a5f41e86;p=unres.git diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F index 85e9ee3..6a6efd9 100644 --- a/source/unres/src_MD-M/readrtns_CSA.F +++ b/source/unres/src_MD-M/readrtns_CSA.F @@ -138,7 +138,8 @@ C Set up the time limit (caution! The time must be input in minutes!) indpdb=index(controlcard,'PDBSTART') extconf=(index(controlcard,'EXTCONF').gt.0) AFMlog=(index(controlcard,'AFM')) - print *,'AFMlog',AFMlog + selfguide=(index(controlcard,'SELFGUIDE')) + print *,'AFMlog',AFMlog,selfguide,"KUPA" call readi(controlcard,'IPRINT',iprint,0) call readi(controlcard,'MAXGEN',maxgen,10000) call readi(controlcard,'MAXOVERLAP',maxoverlap,1000) @@ -957,7 +958,7 @@ c write (iout,*) "constr_dist",constr_dist,nstart_sup,nsup call flush(iout) if (constr_dist.gt.0) call read_dist_constr write (iout,*) "After read_dist_constr nhpb",nhpb - if (AFMlog.gt.0) call read_afminp + if ((AFMlog.gt.0).or.(selfguide.gt.0)) call read_afminp call hpb_partition if(me.eq.king.or..not.out1file) & write (iout,*) 'Contact order:',co @@ -2274,6 +2275,7 @@ C--------------------------------------------------------------------------- call readi(afmcard,"BEG",afmbeg,0) call readi(afmcard,"END",afmend,0) call reada(afmcard,"FORCE",forceAFMconst,0.0d0) + call reada(afmcard,"VEL",velAFMconst,0.0d0) print *,'FORCE=' ,forceAFMconst CCCC NOW PROPERTIES FOR AFM distafminit=0.0d0