X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fenergy_p_new_barrier.F;fp=source%2Funres%2Fsrc_MD-M%2Fenergy_p_new_barrier.F;h=3e1eb6e2116c9b3ebeee3abcfb071a5ada4f3918;hb=c6588e178e83ce42d404f65fecf3dc0aa71764c5;hp=3192819a6f9604ac0bfc9832271d8fb23cda5575;hpb=48f00408a2e488d2c34fd65d26fc69b214b4fbb2;p=unres.git

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 3192819..3e1eb6e 100644
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -2719,6 +2719,17 @@ 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)
@@ -2873,6 +2884,7 @@ 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)
@@ -3987,7 +3999,7 @@ 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)