dzialajacy grad check....

[unres.git] / source / unres / src_MD / intcartderiv.F

diff --git a/source/unres/src_MD/intcartderiv.F b/source/unres/src_MD/intcartderiv.F
index 2068031..dd4db24 100644 (file)
--- a/source/unres/src_MD/intcartderiv.F
+++ b/source/unres/src_MD/intcartderiv.F
@@ -334,13 +334,13 @@ c    Obtaining the gamma derivatives from sine derivative
             ctgt=cost/sint
             ctgt1=cost1/sint1
             cosg_inv=1.0d0/cosg
-            dsintau(j,3,1,i)=-sing*ctgt1*domicron(j,2,1,i-1)
-     &        -(fac0*vp1(j)+sing*dc_norm2(j,i-2+nres))
+            dsintau(j,3,1,i)=-sing*ctgt1*domicron(j,2,2,i-1)
+     &        -(fac0*vp1(j)-sing*dc_norm(j,i-2+nres))
      &        *vbld_inv(i-2+nres)
             dtauangle(j,3,1,i)=cosg_inv*dsintau(j,3,1,i)
             dsintau(j,3,2,i)=
-     &        -sing*(ctgt1*domicron(j,2,2,i-1)+ctgt*domicron(j,1,1,i))
-     &        -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1+nres)
+     &        -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*domicron(j,1,1,i))
+     &        -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
             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)
@@ -352,18 +352,19 @@ c     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
 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_norm(j,i-1+nres)-scalp*
+           dcostau(j,3,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3*
+     &     dcosomicron(j,2,2,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*
-     &     dcosomicron(j,1,1,i)+fac3*dcosomicron(j,2,2,i-1)+fac4*
+           dcostau(j,3,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2*
+     &     dcosomicron(j,1,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4*
      &     dcosomicron(j,1,1,i)
            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*
+     &     dcosomicron(j,1,2,i)-fac0*(dc_norm2(j,i-2+nres)-scalp*
      &     dc_norm(j,i-1+nres))/vbld(i-1+nres)
            dtauangle(j,3,3,i)=-1/sing*dcostau(j,3,3,i)
+          write(iout,*) "else",i 
          enddo
         endif                                                                                            
       enddo