First trial to introduce steered MD non successful

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

diff --git a/source/unres/src_MD-M/int_to_cart.f b/source/unres/src_MD-M/int_to_cart.f
index 491c676..106458e 100644 (file)
--- a/source/unres/src_MD-M/int_to_cart.f
+++ b/source/unres/src_MD-M/int_to_cart.f
@@ -14,6 +14,7 @@ c-------------------------------------------------------------
       include 'COMMON.MD'
       include 'COMMON.IOUNITS'
       include 'COMMON.SCCOR' 
+      include 'COMMON.CONTROL'
 c   calculating dE/ddc1     
 C       print *,"wchodze22",ialph(2,1) 
        if (nres.lt.3) go to 18
@@ -275,6 +276,13 @@ c  Settind dE/ddnres
         enddo
        endif
 c   The side-chain vector derivatives
+      if (SELFGUIDE.gt.0) then
+      do j=1,3
+C       gcart(j,afmbeg)=gcart(j,afmbeg)+gcart(j,afmend)
+       gcart(j,afmbeg)=0.0d0
+       gcart(j,afmend)=0.0d0
+      enddo
+      endif
       return
       end