bug fix in respa and readpdb

[unres.git] / source / unres / src_MD-M / energy_split-sep.F

diff --git a/source/unres/src_MD-M/energy_split-sep.F b/source/unres/src_MD-M/energy_split-sep.F
index e15ab61..b3f924b 100644 (file)
--- a/source/unres/src_MD-M/energy_split-sep.F
+++ b/source/unres/src_MD-M/energy_split-sep.F
@@ -246,7 +246,12 @@ c     &" ecorr",ecorr," ecorr5",ecorr5," ecorr6",ecorr6," eturn6",eturn6
       if ((wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) .and. ipot.lt.6) then
          call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
       endif
-C 
+C
+C      if (wliptran.gt.0) then
+C        call Eliptransfer(eliptran)
+C      else
+C       eliptran=0.0d0
+C      endif 
 C If performing constraint dynamics, call the constraint energy
 C  after the equilibration time
       if(usampl.and.totT.gt.eq_time) then
@@ -287,7 +292,7 @@ C
       energia(20)=Uconst+Uconst_back
       call sum_energy(energia,.true.)
 C      call enerprint
-      write (iout,*) "Exit ETOTAL_LONG"
+C      write (iout,*) "Exit ETOTAL_LONG"
       call flush(iout)
       return
       end
@@ -575,6 +580,12 @@ C
       else
         esccor=0.0d0
       endif
+      if (wliptran.gt.0) then
+        call Eliptransfer(eliptran)
+      else
+       eliptran=0.0d0
+      endif
+C       print *,eliptran,wliptran
 C
 C Put energy components into an array
 C
@@ -611,10 +622,11 @@ C
       energia(17)=estr
       energia(19)=edihcnstr
       energia(21)=esccor
-      write (iout,*) "ETOTAL_SHORT before SUM_ENERGY"
+      energia(22)=eliptran
+C      write (iout,*) "ETOTAL_SHORT before SUM_ENERGY"
       call flush(iout)
       call sum_energy(energia,.true.)
-      write (iout,*) "Exit ETOTAL_SHORT"
+C      write (iout,*) "Exit ETOTAL_SHORT"
       call flush(iout)
       return
       end