Drobna poprawka w gradiencie i wylaczenie pisania

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 be38729..b0ef6b7 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -2252,7 +2252,7 @@ C
 C Compute the virtual-bond-torsional-angle dependent quantities needed
 C to calculate the el-loc multibody terms of various order.
 C
-      write(iout,*) 'nphi=',nphi,nres
+c      write(iout,*) 'nphi=',nphi,nres
 #ifdef PARMAT
       do i=ivec_start+2,ivec_end+2
 #else
@@ -3192,12 +3192,12 @@ C
               kkk=kkk+1
               muij(kkk)=mu(k,i)*mu(l,j)
 #ifdef NEWCORR
-             gmuij1(kkk)=gtb1(k,i)*mu(l,j)
+             gmuij1(kkk)=gtb1(k,i+1)*mu(l,j)
 c             write(iout,*) 'kkk=', gtb1(k,i)*mu(l,j),gtb1(k,i),k,i
-             gmuij2(kkk)=gUb2(k,i-1)*mu(l,j)
-             gmuji1(kkk)=mu(k,i)*gtb1(l,j)
+             gmuij2(kkk)=gUb2(k,i)*mu(l,j)
+             gmuji1(kkk)=mu(k,i)*gtb1(l,j+1)
 c             write(iout,*) 'kkk=', gtb1(k,i)*mu(l,j),gtb1(l,j),l,j
-             gmuji2(kkk)=mu(k,i)*gUb2(l,j-1)
+             gmuji2(kkk)=mu(k,i)*gUb2(l,j)
 #endif
             enddo
           enddo  
@@ -3361,6 +3361,7 @@ cgrad            endif
           endif    
           ENDIF ! WCORR
           IF (wel_loc.gt.0.0d0) THEN
+c           if ((i.eq.8).and.(j.eq.14)) then
 C Contribution to the local-electrostatic energy coming from the i-j pair
           eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3)
      &     +a33*muij(4)
@@ -3439,6 +3440,7 @@ C Remaining derivatives of eello
             gel_loc(l,j1)=gel_loc(l,j1)+aggj1(l,1)*muij(1)+
      &          aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4)
           enddo
+c          endif
           ENDIF
 C Change 12/26/95 to calculate four-body contributions to H-bonding energy
 c          if (j.gt.i+1 .and. num_conti.le.maxconts) then