X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Funres%2Fsrc_MD-M%2Fenergy_p_new_barrier.F;h=91353c14e34e4cd66e44c2b1fbd37b679b714fd6;hb=435e4be69bc1b3d09a23fc47aa65bb55a1d675dd;hp=1da3cffd8eb4dca1e977361ba6814aeb1dd2a4ad;hpb=83fdfa13b9f064494cbd9d2b5aaf270fc785cbab;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 1da3cff..91353c1 100644
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -5654,9 +5654,10 @@ C
       logical lprn /.false./, lprn1 /.false./
       etheta=0.0D0
       do i=ithet_start,ithet_end
+        if (i.eq.2) cycle
 c        print *,i,itype(i-1),itype(i),itype(i-2)
-        if ((itype(i-1).eq.ntyp1).or.itype(i-2).eq.ntyp1
-     &  .or.itype(i).eq.ntyp1) cycle
+        if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1)
+     &  .or.(itype(i).eq.ntyp1)) cycle
 C In current verion the ALL DUMMY ATOM POTENTIALS ARE OFF
 
         if (iabs(itype(i+1)).eq.20) iblock=2
@@ -5821,6 +5822,8 @@ c        lprn1=.true.
      &   phii1*rad2deg,ethetai
 c        lprn1=.false.
         etheta=etheta+ethetai
+        if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
+     &      'ebend',i,ethetai
         if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
         if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
         gloc(nphi+i-2,icg)=wang*dethetai+gloc(nphi+i-2,icg)