X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fenergy_p_new.F;h=bedf32eb5308ac4bfe8eb5a7bbbdddcde34465f6;hb=18b66a26eb69aaed0d82fdee07e79ec125614e0d;hp=eb9043d8ea58f38235c042a667dc2f2284344876;hpb=afb3d0e4cd5a4a69ed99428f72e2858bfe627aeb;p=unres.git

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index eb9043d..bedf32e 100644
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -819,8 +819,8 @@ C
             IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
               call dyn_ssbond_ene(i,j,evdwij)
               evdw=evdw+evdwij
-            write (iout,'(a6,2i5,0pf7.3,a3)')
-     &                        'evdw',i,j,evdwij,' ss'
+            write (iout,'(a6,2i5,0pf7.3,a3,2f10.3)')
+     &                        'evdw',i,j,evdwij,' ss',evdw,evdw_t
 C triple bond artifac removal
              do k=j+1,iend(i,iint)
 C search over all next residues
@@ -831,8 +831,8 @@ C              write(iout,*) 'k=',k
 C call the energy function that removes the artifical triple disulfide
 C bond the soubroutine is located in ssMD.F
               evdw=evdw+evdwij
-C              if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
-C     &                        'evdw',i,j,evdwij,'tss'
+             write (iout,'(a6,2i5,0pf7.3,a3,2f10.3)')
+     &                        'evdw',i,j,evdwij,'tss',evdw,evdw_t
               endif!dyn_ss_mask(k)
              enddo! k
             ELSE
@@ -4658,6 +4658,7 @@ c   3 = SC...Ca...Ca...SCi
            esccor=esccor+v1ij*cosphi+v2ij*sinphi
            gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
          enddo
+      write (iout,*)"EBACK_SC_COR",esccor,i
 c      write (iout,*) "EBACK_SC_COR",i,v1ij*cosphi+v2ij*sinphi,intertyp,
 c     & nterm_sccor(isccori,isccori1),isccori,isccori1
 c        gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci