bug fix for nares

diff --git a/source/unres/energy.F90 b/source/unres/energy.F90
index 050c38b..9d59ebc 100644 (file)
--- a/source/unres/energy.F90
+++ b/source/unres/energy.F90
@@ -20419,11 +20419,11 @@
       integer :: i,j
       
       if(nres.lt.100) then
-        maxconts=nres
+        maxconts=10*nres
       elseif(nres.lt.200) then
-        maxconts=0.8*nres      ! Max. number of contacts per residue
+        maxconts=10*nres      ! Max. number of contacts per residue
       else
-        maxconts=0.6*nres ! (maxconts=maxres/4)
+        maxconts=10*nres ! (maxconts=maxres/4)
       endif
       maxcont=12*nres      ! Max. number of SC contacts
       maxvar=6*nres      ! Max. number of variables
@@ -21798,13 +21798,13 @@
       enddo
 !      IF ( (wcorr_nucl.gt.0.0d0.or.wcorr3_nucl.gt.0.0d0) .and.
        IF ( j.gt.i+1 .and.&
-          num_conti.le.maxconts) THEN
+          num_conti.le.maxcont) THEN
 !C
 !C Calculate the contact function. The ith column of the array JCONT will 
 !C contain the numbers of atoms that make contacts with the atom I (of numbers
 !C greater than I). The arrays FACONT and GACONT will contain the values of
 !C the contact function and its derivative.
-        r0ij=2.20D0*sigma(itypi,itypj)
+        r0ij=2.20D0*sigma_nucl(itypi,itypj)
 !c        write (2,*) "ij",i,j," rij",1.0d0/rij," r0ij",r0ij
         call gcont(rij,r0ij,1.0D0,0.2d0/r0ij,fcont,fprimcont)
 !c        write (2,*) "fcont",fcont
@@ -21814,7 +21814,7 @@
 
           if (num_conti.gt.maxconts) then
             write (iout,*) 'WARNING - max. # of contacts exceeded;',&
-                          ' will skip next contacts for this conf.'
+                          ' will skip next contacts for this conf.',maxconts
           else
             jcont_hb(num_conti,i)=j
 !c            write (iout,*) "num_conti",num_conti,

diff --git a/source/unres/io.F90 b/source/unres/io.F90
index b2ebc22..ffce3d7 100644 (file)
--- a/source/unres/io.F90
+++ b/source/unres/io.F90
@@ -1099,13 +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