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Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM
[unres4.git]
/
source
/
unres
/
MREMD.F90
diff --git
a/source/unres/MREMD.F90
b/source/unres/MREMD.F90
index
37c7720
..
f8e88e8
100644
(file)
--- a/
source/unres/MREMD.F90
+++ b/
source/unres/MREMD.F90
@@
-571,7
+571,15
@@
itime_mat=itime
if(ntwe.ne.0) then
if (mod(itime,ntwe).eq.0) then
itime_mat=itime
if(ntwe.ne.0) then
if (mod(itime,ntwe).eq.0) then
+! energy_dec=.true.
+! write(iout,*) "before returnbox"
+! call etotal(potEcomp)
+! call enerprint(potEcomp)
+ call returnbox
+! write(iout,*) "after returnbox"
call statout(itime)
call statout(itime)
+! call etotal(potEcomp)
+! energy_dec=.false.
call enerprint(potEcomp)
endif
endif
call enerprint(potEcomp)
endif
endif
@@
-582,6
+590,7
@@
call secondary2(.true.)
call pdbout(potE,tytul,ipdb)
else
call secondary2(.true.)
call pdbout(potE,tytul,ipdb)
else
+ call returnbox
call cartout(totT)
endif
endif
call cartout(totT)
endif
endif