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 003d67b..f8e88e8 100644 (file)
--- a/source/unres/MREMD.F90
+++ b/source/unres/MREMD.F90
@@ -108,7 +108,7 @@
       integer :: k,il,il1,i,j,nharp,ii,ierr,itime_master,irr,iex,&
             i_set_temp,itmp,i_temp,i_mult,i_iset,i_mset,i_dir,i_temp1,&
             i_mult1,i_iset1,i_mset1,ierror,itime,mnum
-      integer,dimension(4,nres/3) :: iharp     !(4,nres/3)(4,maxres/3)
+      integer,dimension(4,nres) :: iharp       !(4,nres/3)(4,maxres/3)
 !deb      imin_itime_old=0
       integer :: nres2 !el
       WRITE(iout,*) "JUST AFTER CALL"
@@ -571,7 +571,15 @@
         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 etotal(potEcomp)
+!              energy_dec=.false.
               call enerprint(potEcomp)
           endif
         endif
@@ -582,6 +590,7 @@
              call secondary2(.true.)
              call pdbout(potE,tytul,ipdb)
           else 
+              call returnbox
              call cartout(totT)
           endif
         endif