Change in energy_p_new_barrier.F, in eelec, aorund line 3065

[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 e97e78f..a5d1e86 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -2499,12 +2499,26 @@ 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))
@@ -3051,10 +3065,13 @@ C 14/01/2014 TURN3,TUNR4 does no go under periodic boundry condition
       do i=iturn3_start,iturn3_end
         if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
      &  .or. itype(i+2).eq.ntyp1
-     &  .or. itype(i+3).eq.ntyp1
-     &  .or. itype(i-1).eq.ntyp1
-     &  .or. itype(i+4).eq.ntyp1
-     &  ) cycle
+     &  .or. itype(i+3).eq.ntyp1) cycle
+        if(i.gt.1)then
+          if(itype(i-1).eq.ntyp1)cycle
+        end if
+        if(i.LT.nres-3)then
+          if (itype(i+4).eq.ntyp1) cycle
+        end if
         dxi=dc(1,i)
         dyi=dc(2,i)
         dzi=dc(3,i)