dzialajacy wham+poprawka w funckji energi+ poprawka w czytaniu

[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 eae81d8..539102b 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -5559,7 +5559,8 @@ c     lprn=.true.
       etors=0.0D0
       do i=iphi_start,iphi_end
         if (itype(i-2).eq.21 .or. itype(i-1).eq.21 
-     &       .or. itype(i).eq.21) cycle
+     &       .or. itype(i).eq.21
+     &       .or. itype(i-3).eq.ntyp1) cycle
       etors_ii=0.0D0
         itori=itortyp(itype(i-2))
         itori1=itortyp(itype(i-1))
@@ -5655,7 +5656,8 @@ c     lprn=.true.
 C      write(iout,*) "a tu??"
       do i=iphid_start,iphid_end
         if (itype(i-2).eq.21 .or. itype(i-1).eq.21
-     &      .or. itype(i).eq.21 .or. itype(i+1).eq.21) cycle
+     &      .or. itype(i).eq.21 .or. itype(i+1).eq.21
+     &       .or. itype(i-3).eq.ntyp1) cycle
         itori=itortyp(itype(i-2))
         itori1=itortyp(itype(i-1))
         itori2=itortyp(itype(i))