Merge branch 'multichain' into lipid

[unres.git] / source / unres / src_MD-M / energy_p_new_barrier.F

diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F
index e6f630d..931f56f 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -2700,12 +2700,26 @@ c       write (iout,*) 'i=',i-2,gtb1(2,i-2),gtb1(1,i-2)
 c       write(iout,*)  'b1=',b1(1,i-2)
 c       write (iout,*) 'theta=', theta(i-1)
        enddo
+#else
+        b1(1,i-2)=b(3,iti)
+        b1(2,i-2)=b(5,iti)
+        b2(1,i-2)=b(2,iti)
+        b2(2,i-2)=b(4,iti)
+       b1tilde(1,i-2)=b1(1,i-2)
+       b1tilde(2,i-2)=-b1(2,i-2)
+       b2tilde(1,i-2)=b2(1,i-2)
+       b2tilde(2,i-2)=-b2(2,i-2)
+        EE(1,2,i-2)=eeold(1,2,iti)
+        EE(2,1,i-2)=eeold(2,1,iti)
+        EE(2,2,i-2)=eeold(2,2,iti)
+        EE(1,1,i-2)=eeold(1,1,iti)
+      enddo
+#endif
 #ifdef PARMAT
       do i=ivec_start+2,ivec_end+2
 #else
       do i=3,nres+1
 #endif
-#endif
         if (i .lt. nres+1) then
           sin1=dsin(phi(i))
           cos1=dcos(phi(i))
@@ -5129,6 +5143,7 @@ cgrad        enddo
             ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
           enddo
         endif
+       endif
       enddo
       ehpb=0.5D0*ehpb
       return