X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fmake_ensemble1.F;h=959c61aa2481846ba24953eb6845a3559d6ab245;hb=05c18ccfcefc037cb8394bd779a4e51b7cbea6ec;hp=699995e97ac5f708d0b5bac609f889e9aab2714a;hpb=d09b54932dd8b227a90f50766bae56f6bf66189c;p=unres.git

diff --git a/source/wham/src-M/make_ensemble1.F b/source/wham/src-M/make_ensemble1.F
index 699995e..959c61a 100644
--- 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)=