Optimization of the solution for the disulfide problem.

[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 9414f1c..09d4fb1 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -1467,9 +1467,11 @@ c              write(iout,*) "PRZED ZWYKLE", evdwij
 c              write(iout,*) "PO ZWYKLE", evdwij
 
               evdw=evdw+evdwij
+c           write(iout,*) "DISULFIDY:", i,j,evdwij
               if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)') 
      &                        'evdw',i,j,evdwij,' ss'
 C triple bond artifac removal
+C MODIFIED j+1 to j+2 TO AVOID EBERGY BARRIER FOR X-Cys-Cys-X situations
              do k=j+1,iend(i,iint) 
 C search over all next residues
               if (dyn_ss_mask(k)) then
@@ -1479,6 +1481,7 @@ C              write(iout,*) 'k=',k
 c              write(iout,*) "PRZED TRI", evdwij
                evdwij_przed_tri=evdwij
               call triple_ssbond_ene(i,j,k,evdwij)
+c           write(iout,*) "TRISULFIDY:", i,j,k,evdwij
 c               if(evdwij_przed_tri.ne.evdwij) then
 c                 write (iout,*) "TRI:", evdwij, evdwij_przed_tri
 c               endif