X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fintcartderiv.F;h=8f4a71ea2cd1f9b27a5d7a7f3d42943d91a3fd31;hb=0da141621f008888c86b52ff8e29f9873cff6dd3;hp=d029e187e50aad9d0065803cb3ae7389d723c707;hpb=cb73d7775b6c727943afdfbde7605af4f295a9c8;p=unres.git

diff --git a/source/unres/src_MD/intcartderiv.F b/source/unres/src_MD/intcartderiv.F
index d029e18..8f4a71e 100644
--- a/source/unres/src_MD/intcartderiv.F
+++ b/source/unres/src_MD/intcartderiv.F
@@ -230,10 +230,10 @@ c the conventional case
         cost=dcos(omicron(1,i)
         cost1=dcos(theta(i-1))
         cosg=dcos(tauangle(2,i))
-        do j=1,3
-        dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
-        enddo
-        scalp=scalar(dc_norm(1,i-3),dc_norm2(1,i-1+nres))
+c        do j=1,3
+c        dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
+c        enddo
+        scalp=scalar(dc_norm(1,i-3),dc_norm(1,i-1+nres))
         fac0=1.0d0/(sint1*sint)
         fac1=cost*fac0
         fac2=cost1*fac0
@@ -244,7 +244,7 @@ c    Obtaining the gamma derivatives from sine derivative
      &     tauangle(2,i).gt.pi34.and.tauangle(2,i).le.pi.or.
      &     tauangle(2,i).gt.-pi.and.tauangle(2,i).le.-pi34) then
          call vecpr(dc_norm2(1,i-1+nres),dc_norm(1,i-2),vp1)
-         call vecpr(dc_norm(1,i-3),dc_norm2(1,i-1+nres),vp2)
+         call vecpr(dc_norm(1,i-3),dc_norm(1,i-1+nres),vp2)
          call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3)
         do j=1,3
             ctgt=cost/sint
@@ -259,7 +259,7 @@ c    Obtaining the gamma derivatives from sine derivative
             dphi(j,2,i)=cosg_inv*dsintau(j,2,2,i)
 c Bug fixed 3/24/05 (AL)
             dsintau(j,2,3,i)=-sing*ctgt*domicron(j,1,2,i)
-     &        +(fac0*vp3(j)-sing*dc_norm2(j,i-1+nres))*vbld_inv(i)
+     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1+nres))*vbld_inv(i)
 c     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
             dtauangle(j,2,3,i)=cosg_inv*dsinphi(j,2,3,i)
          enddo                                          
@@ -267,7 +267,7 @@ c   Obtaining the gamma derivatives from cosine derivative
         else
            do j=1,3
            dcostau(j,2,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
-     &     dcostheta(j,1,i-1)-fac0*(dc_norm2(j,i-1+nres)-scalp*
+     &     dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp*
      &     dc_norm(j,i-3))/vbld(i-2)
            dtauangle(j,2,1,i)=-1/sing*dcostau(j,2,1,i)
            dcostau(j,2,2,i)=fac1*dcostheta(j,2,i-1)+fac2*
@@ -276,7 +276,7 @@ c   Obtaining the gamma derivatives from cosine derivative
            dtauanlge(j,2,2,i)=-1/sing*dcostau(j,2,2,i)
            dcostau(j,2,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
      &     dcostheta(j,1,2,i)-fac0*(dc_norm(j,i-3)-scalp*
-     &     dc_norm2(j,i-1+nres))/vbld(i-1+nres)
+     &     dc_norm(j,i-1+nres))/vbld(i-1+nres)
            dtauanlge(j,2,3,i)=-1/sing*dcosphi(j,3,i)
          enddo
         endif                                                                                            
@@ -299,9 +299,9 @@ c the conventional case
         cosg=dcos(tauangle(3,i))
         do j=1,3
         dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
-        dc_norm2(j,i-1+nres)=-dc_norm(j,i-2+nres)
+c        dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
         enddo
-        scalp=scalar(dc_norm2(1,i-2+nres),dc_norm2(1,i-1+nres))
+        scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres))
         fac0=1.0d0/(sint1*sint)
         fac1=cost*fac0
         fac2=cost1*fac0
@@ -311,8 +311,8 @@ c    Obtaining the gamma derivatives from sine derivative
        if (tauangle(3,i).gt.-pi4.and.tauangle(3,i).le.pi4.or.
      &     tauangle(3,i).gt.pi34.and.tauangle(3,i).le.pi.or.
      &     tauangle(3,i).gt.-pi.and.tauangle(3,i).le.-pi34) then
-         call vecpr(dc_norm2(1,i-1+nres),dc_norm(1,i-2),vp1)
-         call vecpr(dc_norm2(1,i-2+nres),dc_norm2(1,i-1+nres),vp2)
+         call vecpr(dc_norm(1,i-1+nres),dc_norm(1,i-2),vp1)
+         call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres),vp2)
          call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-2),vp3)
         do j=1,3
             ctgt=cost/sint
@@ -328,7 +328,7 @@ c    Obtaining the gamma derivatives from sine derivative
             dtauangle(j,3,2,i)=cosg_inv*dsintau(j,3,2,i)
 c Bug fixed 3/24/05 (AL)
             dsintau(j,3,3,i)=-sing*ctgt*domicron(j,1,2,i)
-     &        +(fac0*vp3(j)-sing*dc_norm2(j,i-1+nres))
+     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1+nres))
      &        *vbld_inv(i-1+nres)
 c     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
             dphi(j,3,3,i)=cosg_inv*dsintau(j,3,3,i)
@@ -337,7 +337,7 @@ c   Obtaining the gamma derivatives from cosine derivative
         else
            do j=1,3
            dcostau(j,3,1,i)=fac1*dcosomicron(j,2,1,i-1)+fac3*
-     &     dcostheta(j,1,i-1)-fac0*(dc_norm2(j,i-1+nres)-scalp*
+     &     dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp*
      &     dc_norm2(j,i-2+nres))/vbld(i-2+nres)
            dtauangle(j,3,1,i)=-1/sing*dcostau(j,3,1,i)
            dcostau(j,3,2,i)=fac1*dcosomicron(j,2,2,i-1)+fac2*
@@ -346,7 +346,7 @@ c   Obtaining the gamma derivatives from cosine derivative
            dtauangle(j,3,2,i)=-1/sing*dcostau(j,3,2,i)
            dcostau(j,3,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
      &     dcostau(j,3,2,i)-fac0*(dc_norm2(j,i-2+nres)-scalp*
-     &     dc_norm2(j,i-1+nres))/vbld(i-1+nres)
+     &     dc_norm(j,i-1+nres))/vbld(i-1+nres)
            dtauangle(j,3,3,i)=-1/sing*dcostau(j,3,3,i)
          enddo
         endif