X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fenergy_p_new.F;h=beae087fc0e5cb1ad93819a8fee125a1a45fb4b5;hb=62fd705e8c6ce4c90dfdafe83f77e42ec4d9768b;hp=e4a2a9e53687d7ce6ef211c14fe101e8a72054bb;hpb=d2be63715bd7daef9166164ad25aaf03a91f2b2f;p=unres.git

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index e4a2a9e..beae087 100644
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -107,7 +107,7 @@ c      write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t
       etot=wsc*(evdw+fact(6)*evdw_t)+wscp*evdw2+welec*fact(1)*ees
      & +wvdwpp*evdw1
      & +wang*ebe+wtor*fact(1)*etors+wscloc*escloc
-     & +wstrain*ehpb+nss*ebr+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
+     & +wstrain*ehpb+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
      & +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
      & +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
      & +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
@@ -116,7 +116,7 @@ c      write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t
       etot=wsc*(evdw+fact(6)*evdw_t)+wscp*evdw2
      & +welec*fact(1)*(ees+evdw1)
      & +wang*ebe+wtor*fact(1)*etors+wscloc*escloc
-     & +wstrain*ehpb+nss*ebr+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
+     & +wstrain*ehpb+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
      & +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
      & +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
      & +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
@@ -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
-             write (iout,'(a6,2i5,0pf7.3,a3)')
-     &                        '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
@@ -929,6 +929,7 @@ C Calculate the radial part of the gradient
 C Calculate angular part of the gradient.
             call sc_grad
             endif
+            write(iout,*)  "partial sum", evdw, evdw_t
             ENDIF    ! dyn_ss            
           enddo      ! j
         enddo        ! iint