nss*ebr removed

[unres.git] / source / wham / src-M / energy_p_new.F

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index bedf32e..beae087 100644 (file)
--- 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
@@ -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