Fixed bug in reading trisulfide potentials (atriss, btriss, ctriss, dtriss).

[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 b5bfc9e..b88ee57 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -1420,6 +1420,9 @@ C
       include 'COMMON.CONTROL'
       include 'COMMON.SBRIDGE'
       logical lprn
+
+c      write(iout,*) "Jestem w egb(evdw)"
+
       evdw=0.0D0
 ccccc      energy_dec=.false.
 c     print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
@@ -1447,7 +1450,11 @@ C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
             IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
+
+c              write(iout,*) "PRZED ZWYKLE", evdwij
               call dyn_ssbond_ene(i,j,evdwij)
+c              write(iout,*) "PO ZWYKLE", evdwij
+
               evdw=evdw+evdwij
               if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)') 
      &                        'evdw',i,j,evdwij,' ss'
@@ -1457,7 +1464,15 @@ C search over all next residues
               if (dyn_ss_mask(k)) then
 C check if they are cysteins
 C              write(iout,*) 'k=',k
+
+c              write(iout,*) "PRZED TRI", evdwij
+               evdwij_przed_tri=evdwij
               call triple_ssbond_ene(i,j,k,evdwij)
+c               if(evdwij_przed_tri.ne.evdwij) then
+c                 write (iout,*) "TRI:", evdwij, evdwij_przed_tri
+c               endif
+
+c              write(iout,*) "PO TRI", evdwij
 C call the energy function that removes the artifical triple disulfide
 C bond the soubroutine is located in ssMD.F
               evdw=evdw+evdwij