bug fix for nares

[unres4.git] / source / unres / io.F90

diff --git a/source/unres/io.F90 b/source/unres/io.F90
index 7bcc5e2..ffce3d7 100644 (file)
--- a/source/unres/io.F90
+++ b/source/unres/io.F90
@@ -849,8 +849,9 @@
           weights(41)=wcatcat
           weights(42)=wcatprot
           weights(46)=wscbase
-          weights(47)=wscpho
-          weights(48)=wpeppho
+          weights(47)=wpepbase
+          weights(48)=wscpho
+          weights(49)=wpeppho
 
       if(me.eq.king.or..not.out1file) &
        write (iout,10) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,&
@@ -1055,7 +1056,7 @@
         do i=1,nres_molec(molec)
           itmp=itmp+1
           istype(itmp)=sugarcode(sequence(i,molec)(1:1),i)
-          itype(itmp,molec)=rescode(i,sequence(i,molec)(2:2),iscode,molec)
+          itype(itmp,molec)=rescode(i,sequence(i,molec)(1:2),iscode,molec)
         enddo
        endif
 
@@ -1098,13 +1099,24 @@
         endif
         if(.not.allocated(vbld_inv)) allocate(vbld_inv(2*nres))
         do i=2,nres
+          if (molnum(i).eq.1) then
           vbld(i)=vbl
           vbld_inv(i)=vblinv
+
+          else
+          vbld(i)=7.0
+          vbld_inv(i)=1.0/7.0
+          endif
         enddo
         do i=2,nres-1
+           if (molnum(i).eq.1) then
 !          print *, "molnum",molnum(i),itype(i,molnum(i)),nres,i 
           vbld(i+nres)=dsc(iabs(itype(i,molnum(i))))
           vbld_inv(i+nres)=dsc_inv(iabs(itype(i,molnum(i))))
+           else
+          vbld(i+nres)=vbldsc0_nucl(1,iabs(itype(i,molnum(i))))
+          vbld_inv(i+nres)=1.0/vbldsc0_nucl(1,iabs(itype(i,molnum(i))))
+           endif
 !          write (iout,*) "i",i," itype",itype(i,1),
 !     &      " dsc",dsc(itype(i,1))," vbld",vbld(i),vbld(i+nres)
         enddo