zmienionwe zostaly i zostal chyba tylko int to cart deriv

[unres.git] / source / unres / src_MD / int_to_cart.f

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