X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fenergy_p_new_barrier.F;h=539102bac3da35bc2ed268e56a4250a0d775f05f;hb=e7a75c5f4fa5e7080475f2c6b0fcd4af3bb31e72;hp=0c2f5ede03e0edb1aff801b65180dc4399a5d8f9;hpb=bfd5eb568681f59f95dd537d450644f7ff82bd60;p=unres.git

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 0c2f5ed..539102b 100644
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -3665,7 +3665,7 @@ c        write (iout,*) "eturn4 i",i," j",j," j1",j1," j2",j2
         iti1=itortyp(itype(i+1))
         iti2=itortyp(itype(i+2))
         iti3=itortyp(itype(i+3))
-        write(iout,*) "iti1",iti1," iti2",iti2," iti3",iti3
+C        write(iout,*) i,"iti1",iti1," iti2",iti2," iti3",iti3,itype(i+3)
         call transpose2(EUg(1,1,i+1),e1t(1,1))
         call transpose2(Eug(1,1,i+2),e2t(1,1))
         call transpose2(Eug(1,1,i+3),e3t(1,1))
@@ -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))