zmienionwe zostaly i zostal chyba tylko int to cart deriv

diff --git a/source/unres/src_MD/checkder_p.F b/source/unres/src_MD/checkder_p.F
index ec66acd..719770e 100644 (file)
--- a/source/unres/src_MD/checkder_p.F
+++ b/source/unres/src_MD/checkder_p.F
@@ -502,7 +502,7 @@ c-------------------------------------------------------------------------
       time01=MPI_Wtime()
 #endif
 #if defined(PARINT) && defined(MPI)
-      do i=iint_start,iint_end
+      do i=iint_start,iint_end+1
 #else
       do i=2,nres
 #endif
@@ -514,7 +514,7 @@ c-------------------------------------------------------------------------
         enddo
         be=0.0D0
         if (i.gt.2) then
-        phi(i+1)=beta(i-2,i-1,i,i+1)
+        if (i.le.nres) phi(i+1)=beta(i-2,i-1,i,i+1)
         if (itype(i).ne.10).and.(itype(i-1).ne.10) then
          tauangle(3,i+1)=beta(i+nres-1,i-1,i,i+nres)
         endif
@@ -539,6 +539,7 @@ c-------------------------------------------------------------------------
           vbld_inv(nres+i)=0.0d0
         endif
       enddo   
+
 #if defined(PARINT) && defined(MPI)
        if (nfgtasks1.gt.1) then
 cd       write(iout,*) "iint_start",iint_start," iint_count",

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index 23449da..f53a75f 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -5867,7 +5867,7 @@ C Set lprn=.true. for debugging
 c      lprn=.true.
 c      write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
       esccor=0.0D0
-      do i=iphi_start,iphi_end
+      do i=iphi_start-1,iphi_end+1
         esccor_ii=0.0D0
         isccori=isccortyp(itype(i-2))
         isccori1=isccortyp(itype(i-1))
@@ -5889,6 +5889,8 @@ c   3 = SC...Ca...Ca...SC
      &      (itype(i-1).eq.10))
      &    .or. ((intertyp.eq.1).and.(itype(i-2).ne.10))
      &    .or. ((intertyp.eq.2).and.(itype(i-1).ne.10))) cycle  
+        if ((intertyp.eq.2).and.(i.eq.iphi_start-1)) cycle
+        if ((intertyp.eq.1).and.(i.eq.iphi_end+1)) cycle
         do j=1,nterm_sccor(isccori,isccori1)
           v1ij=v1sccor(j,intertyp,isccori,isccori1)
           v2ij=v2sccor(j,intertyp,isccori,isccori1)

diff --git a/source/unres/src_MD/int_to_cart.f b/source/unres/src_MD/int_to_cart.f
index 2564372..3d29019 100644 (file)
--- a/source/unres/src_MD/int_to_cart.f
+++ b/source/unres/src_MD/int_to_cart.f
@@ -113,16 +113,25 @@ c   The side-chain vector derivatives
             enddo
          endif     
        enddo                                                                                                                                                   
+c----------------------------------------------------------------------
 C INTERTYP=1 SC...Ca...Ca...Ca
+C INTERTYP=2 Ca...Ca...Ca...SC
+C INTERTYP=3 SC...Ca...Ca...SC
 c   calculating dE/ddc1      
-       intertyp=1
        if (nres.lt.2) return
        if ((nres.lt.3).and.(itype(1).eq.1)) return
        if (itype(1).ne.10) then
         do j=1,3
-         gxcart(j,1)=gxcart(j,1)+gloc_sc(intertyp,1,icg)*
-     &     dtauangle(j,1,1,4)
-c As potetnial DO NOT 
+cc Derviative was calculated for oposite vector of side chain therefore
+c there is "-" sign before gloc_sc
+         gxcart(j,1)=gxcart(j,1)-gloc_sc(1,1,icg)*
+     &     dtauangle(j,1,1,3)
+         gcart(j,1)=gcart(j,1)+gloc_sc(1,1,icg)*
+     &     dtauangle(j,
+          if (itype(2).ne.10) gxcart(j,1)=gxcart(j,1)
+     &-gloc_sc(3,1,icg)*dtauangle(j,3,1,3)
+c   As potetnial DO NOT depend on omicron anlge their derivative is
+c   ommited 
 c     &     +gloc_sc(intertyp,nres-2,icg)*dtheta(j,1,3)         
         enddo
        endif

diff --git a/source/unres/src_MD/intcartderiv.F b/source/unres/src_MD/intcartderiv.F
index c7cf95c..d029e18 100644 (file)
--- a/source/unres/src_MD/intcartderiv.F
+++ b/source/unres/src_MD/intcartderiv.F
@@ -149,10 +149,11 @@ c   Obtaining the gamma derivatives from cosine derivative
 
 Calculate derivative of Tauangle
 #ifdef PARINTDER
-      do i=iphi1_start,iphi1_end
+      do i=iphi1_start-1,iphi1_end
 #else
-      do i=4,nres
+      do i=3,nres
 #endif
+cc dtauangle(j,intertyp,dervityp,residue number)
 cc INTERTYP=1 SC...Ca...Ca..Ca
 c the conventional case
         sint=dsin(theta(i))
@@ -285,9 +286,9 @@ c   Obtaining the gamma derivatives from cosine derivative
 CCC third case SC...Ca...Ca...SC
 #ifdef PARINTDER
 
-      do i=iphi1_start,iphi1_end
+      do i=iphi1_start-1,iphi1_end
 #else
-      do i=4,nres
+      do i=3,nres
 #endif
 c the conventional case
         sint=dsin(omicron(1,i))