X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Funres%2Fsrc_MD-M%2Fintcartderiv.F;h=a890c0a5568e5a76a8cfa03c8093eb04cf41bc97;hb=e93f349536ec939eb4399c65cec887af423a4eec;hp=0b75bf0e5e7ff56e8aa35af3560d72485ab93a6a;hpb=c7a96454a5265471d175bbe066071ac41c8b55c3;p=unres.git

diff --git a/source/unres/src_MD-M/intcartderiv.F b/source/unres/src_MD-M/intcartderiv.F
index 0b75bf0..a890c0a 100644
--- a/source/unres/src_MD-M/intcartderiv.F
+++ b/source/unres/src_MD-M/intcartderiv.F
@@ -162,6 +162,12 @@ c           endif
          enddo
         endif     	    	      	                	      	    	   	   	   	 
       enddo
+      do i=1,nres-1
+        do j=1,3
+        dc_norm2(j,i+nres)=-dc_norm(j,i+nres)
+cc       write(iout,*) dc_norm2(j,i-2+nres),"dcnorm"
+        enddo
+      enddo
 Calculate derivative of Tauangle
 #ifdef PARINTDER
       do i=itau_start,itau_end
@@ -180,10 +186,6 @@ c the conventional case
         cost=dcos(theta(i))
         cost1=dcos(omicron(2,i-1))
         cosg=dcos(tauangle(1,i))
-        do j=1,3
-        dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
-cc       write(iout,*) dc_norm2(j,i-2+nres),"dcnorm"
-        enddo
         scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1))
         fac0=1.0d0/(sint1*sint)
         fac1=cost*fac0
@@ -209,7 +211,7 @@ c    Obtaining the gamma derivatives from sine derivative
             dsintau(j,1,2,i)=
      &        -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*dtheta(j,1,i))
      &        -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
-c            write(iout,*) "dsintau", dsintau(j,1,2,i)
+c            write(iout,*) "dsintau", dsintau(j,1,1,i),dsintau(j,1,2,i)
             dtauangle(j,1,2,i)=cosg_inv*dsintau(j,1,2,i)
 c Bug fixed 3/24/05 (AL)
             dsintau(j,1,3,i)=-sing*ctgt*dtheta(j,2,i)
@@ -236,7 +238,7 @@ c         write (iout,*) "else",i
          enddo
         endif
 c        do k=1,3                 
-c        write(iout,*) "tu",i,k,(dtauangle(j,1,k,i),j=1,3)        
+c        write(iout,*) "tu",1,i,k,(dtauangle(j,1,k,i),j=1,3)        
 c        enddo                
       enddo
 CC Second case Ca...Ca...Ca...SC