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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
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
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
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
call flush(iout)
return
end
@@
-575,6
+580,12
@@
C
else
esccor=0.0d0
endif
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
C
C Put energy components into an array
C
@@
-611,10
+622,11
@@
C
energia(17)=estr
energia(19)=edihcnstr
energia(21)=esccor
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.)
call flush(iout)
call sum_energy(energia,.true.)
- write (iout,*) "Exit ETOTAL_SHORT"
+C write (iout,*) "Exit ETOTAL_SHORT"
call flush(iout)
return
end
call flush(iout)
return
end