X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fenergy_p_new.F;h=7aa46cb63f9c0a8a53c314c95d4acabe2ba79a9c;hb=e72c149dd2f7744dee9025cb8ce275ae85c6bf64;hp=09244ecfbdce243f0b32cf4d0c97e02d5f61c2d1;hpb=5a9c41de10a0c6daf93c0e1c42de016d57444a74;p=unres.git

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index 09244ec..7aa46cb 100644
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -818,9 +818,9 @@ C
           do j=istart(i,iint),iend(i,iint)
             IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
               call dyn_ssbond_ene(i,j,evdwij)
-              evdw=evdw+evdwij
-C              if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
-C     &                        'evdw',i,j,evdwij,' ss'
+              evdw_t=evdw_t+evdwij
+            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
@@ -830,9 +830,9 @@ 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
-C              if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
-C     &                        'evdw',i,j,evdwij,'tss'
+              evdw_t=evdw_t+evdwij
+             write (iout,'(a6,2i5,0pf7.3,a3)')
+     &                        'evdw',i,j,evdwij,'tss'
               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