X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fenergy_p_new_barrier.F;h=ee55c93e4847c68a7f6e16324c9d41b1aff922b5;hp=54029713a543111ded67771157f60a0f462b2911;hb=25618f9f83673a7063414fe1e17415d138f58da8;hpb=3444e732000b8e1ae809ef2fab7a828697a9eb78

diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F
index 5402971..ee55c93 100644
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -2780,6 +2780,17 @@ c       write(iout,*)  'b1=',b1(1,i-2)
 c       write (iout,*) 'theta=', theta(i-1)
        enddo
 #else
+        if (i.gt. nnt+2 .and. i.lt.nct+2) then
+          iti = itortyp(itype(i-2))
+        else
+          iti=ntortyp+1
+        endif
+c        if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
+        if (i.gt. nnt+1 .and. i.lt.nct+1) then
+          iti1 = itortyp(itype(i-1))
+        else
+          iti1=ntortyp+1
+        endif
         b1(1,i-2)=b(3,iti)
         b1(2,i-2)=b(5,iti)
         b2(1,i-2)=b(2,iti)
@@ -2934,6 +2945,7 @@ c        if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
         do k=1,2
           mu(k,i-2)=Ub2(k,i-2)+b1(k,i-1)
         enddo
+C        write (iout,*) 'mumu',i,b1(1,i-1),Ub2(1,i-2)
 c        write (iout,*) 'mu ',mu(:,i-2),i-2
 cd        write (iout,*) 'mu1',mu1(:,i-2)
 cd        write (iout,*) 'mu2',mu2(:,i-2)
@@ -4151,7 +4163,7 @@ C Contribution to the local-electrostatic energy coming from the i-j pair
      &     +a33*muij(4)
 c          write (iout,*) 'i',i,' j',j,itype(i),itype(j),
 c     &                     ' eel_loc_ij',eel_loc_ij
-c          write(iout,*) 'muije=',muij(1),muij(2),muij(3),muij(4)
+C          write(iout,*) 'muije=',i,j,muij(1),muij(2),muij(3),muij(4)
 C Calculate patrial derivative for theta angle
 #ifdef NEWCORR
          geel_loc_ij=a22*gmuij1(1)