wham in lipid still diff

[unres.git] / source / unres / src_MD-M / readrtns_CSA.F

diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F
index 85e9ee3..889e5a5 100644 (file)
--- 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)
@@ -232,7 +233,7 @@ c Cutoff range for interactions
        bordliptop=(boxzsize+lipthick)/2.0
        bordlipbot=bordliptop-lipthick
 C      endif
-      if ((bordliptop.gt.boxzsize).or.(borlipbot.lt.0.0)) 
+      if ((bordliptop.gt.boxzsize).or.(bordlipbot.lt.0.0)) 
      & write(iout,*) "WARNING WRONG SIZE OF LIPIDIC PHASE"
       buflipbot=bordlipbot+lipbufthick
       bufliptop=bordliptop-lipbufthick
@@ -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
@@ -2201,6 +2202,7 @@ c-------------------------------------------------------------------------------
       include 'COMMON.MD'
       open(irest2,file=rest2name,status='unknown')
       read(irest2,*) totT,EK,potE,totE,t_bath
+      totTafm=totT
       do i=1,2*nres
          read(irest2,'(3e15.5)') (d_t(j,i),j=1,3)
       enddo
@@ -2274,6 +2276,7 @@ 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