X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fenergy_p_new_barrier.F;h=b5bfc9eaa9c4de655bb35ba7a2c677e34f65c92f;hp=e7199c4138e362ec742bd255bedb9045b03696a9;hb=b9025a366733ac0290debbd52ede3527d29c9ed5;hpb=31389e1d082428c71d42d61559ca2620daf6cf8d

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 e7199c4..b5bfc9e 100644
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -1451,6 +1451,20 @@ C
               evdw=evdw+evdwij
               if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)') 
      &                        'evdw',i,j,evdwij,' ss'
+C triple bond artifac removal
+             do k=j+1,iend(i,iint) 
+C search over all next residues
+              if (dyn_ss_mask(k)) then
+C check if they are cysteins
+C              write(iout,*) 'k=',k
+              call triple_ssbond_ene(i,j,k,evdwij)
+C call the energy function that removes the artifical triple disulfide
+C bond the soubroutine is located in ssMD.F
+              evdw=evdw+evdwij             
+              if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
+     &                        'evdw',i,j,evdwij,'tss'
+              endif!dyn_ss_mask(k)
+             enddo! k
             ELSE
             ind=ind+1
             itypj=iabs(itype(j))