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=700fb07f4808b2fcec456aab159329257c7adf22;hb=66422e8f3c21c5d4ab7fa06d48402322a98a3031;hp=b5bfc9eaa9c4de655bb35ba7a2c677e34f65c92f;hpb=b9025a366733ac0290debbd52ede3527d29c9ed5;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 b5bfc9e..700fb07 100644
--- 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             
@@ -7759,9 +7774,9 @@ cd        ghalf=0.0d0
 cold        ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
 cgrad        ghalf=0.5d0*ggg2(ll)
 cd        ghalf=0.0d0
-        gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
+        gradcorr5(ll,k)=gradcorr5(ll,k)+ekont*derx(ll,2,2)
         gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
-        gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
+        gradcorr5(ll,l)=gradcorr5(ll,l)+ekont*derx(ll,4,2)
         gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
         gradcorr5_long(ll,l)=gradcorr5_long(ll,l)+gradcorr5kl
         gradcorr5_long(ll,k)=gradcorr5_long(ll,k)-gradcorr5kl