changes in wham

[unres.git] / source / wham / src-M / make_ensemble1.F

diff --git a/source/wham/src-M/make_ensemble1.F b/source/wham/src-M/make_ensemble1.F
index 699995e..959c61a 100644 (file)
--- a/source/wham/src-M/make_ensemble1.F
+++ b/source/wham/src-M/make_ensemble1.F
@@ -164,6 +164,18 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
             edihcnstr=enetb(20,i,iparm)
             eliptran=enetb(22,i,iparm)
 #ifdef SPLITELE
+      if (shield_mode.gt.0) then
+            etot=ft(1)*wsc*(evdw+ft(6)*evdw_t)+ft(1)*wscp*evdw2
+     &      +ft(1)*welec*ees
+     &      +ft(1)*wvdwpp*evdw1
+     &      +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
+     &      +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
+     &      +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
+     &      +ft(2)*wturn3*eello_turn3
+     &      +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
+     &      +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
+     &      +wbond*estr+wliptran*eliptran
+      else
             etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees
      &      +wvdwpp*evdw1
      &      +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
@@ -173,7 +185,19 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
      &      +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
      &      +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
      &      +wbond*estr+wliptran*eliptran
+      endif
 #else
+      if (shield_mode.gt.0) then
+            etot=ft(1)*wsc*(evdw+ft(6)*evdw_t)+ft(1)*wscp*evdw2
+     &      +ft(1)*welec*(ees+evdw1)
+     &      +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
+     &      +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
+     &      +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
+     &      +ft(2)*wturn3*eello_turn3
+     &      +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
+     &      +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
+     &      +wbond*estr+wliptran*eliptran
+      else
             etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2
      &      +ft(1)*welec*(ees+evdw1)
      &      +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
@@ -183,6 +207,8 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
      &      +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
      &      +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
      &      +wbond*estr+wliptran*eliptran
+      endif
+
 #endif
 #ifdef MPI
             Fdimless(i)=