X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2FMREMD.F;h=f29b6b5760e251535747ecd923174fdb860e3bcb;hb=aedd2f72960d9cec69fcc7f0b6fd6555c7e22312;hp=d55a95b294015498eed60a0a09fd1fa73a6cd071;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git

diff --git a/source/unres/src_MD-M/MREMD.F b/source/unres/src_MD-M/MREMD.F
index d55a95b..f29b6b5 100644
--- a/source/unres/src_MD-M/MREMD.F
+++ b/source/unres/src_MD-M/MREMD.F
@@ -525,7 +525,9 @@ c Variable time step algorithm.
               ugamma_cache(i,ntwx_cache)=ugamma(i)
               uscdiff_cache(i,ntwx_cache)=uscdiff(i)
             enddo
-
+C            print *,'przed returnbox'
+            call returnbox
+C            call enerprint(remd_ene(0,i))
             do i=1,nres*2
              do j=1,3
               c_cache(j,i,ntwx_cache)=c(j,i)
@@ -831,7 +833,7 @@ c     &          remd_t_bath(iex)
                call rescale_weights(remd_t_bath(iex))
 
 c               write (iout,*) "0,i",remd_t_bath(iex)
-c               call enerprint(remd_ene(0,i))
+               call enerprint(remd_ene(0,i))
 
                call sum_energy(remd_ene(0,i),.false.)
 c               write (iout,*) "ene_i_iex",remd_ene(0,i)
@@ -959,7 +961,7 @@ cd            write(iout,*) "########",ii
 
 cd            write(iout,*) "i=",i,i_temp,i_mult,i_iset,i_mset
 
-            i_dir=iran_num(1,3)
+             i_dir=iran_num(1,3)
 cd            write(iout,*) "i_dir=",i_dir
 
             if(i_dir.eq.1 .and. remd_m(i_temp+1).gt.0 )then            
@@ -1170,7 +1172,7 @@ co     &    " rescaling weights with temperature",t_bath
          stdfp=dsqrt(2*Rb*t_bath/d_time)
          do i=1,ntyp
            stdfsc(i)=dsqrt(2*Rb*t_bath/d_time)
-         enddo 
+         enddo
 
 cde         write(iout,*) 'REMD after',me,t_bath
            time08=MPI_WTIME()
@@ -1500,8 +1502,13 @@ c end debugging
           call xdrffloat_(ixdrf, real(t_restart1(4,il)), iret)
           call xdrfint_(ixdrf, nss, iret) 
           do j=1,nss
-           call xdrfint_(ixdrf, ihpb(j), iret)
-           call xdrfint_(ixdrf, jhpb(j), iret)
+           if (dyn_ss) then
+            call xdrfint(ixdrf, idssb(j)+nres, iret)
+            call xdrfint(ixdrf, jdssb(j)+nres, iret)
+           else
+            call xdrfint_(ixdrf, ihpb(j), iret)
+            call xdrfint_(ixdrf, jhpb(j), iret)
+           endif
           enddo
           call xdrfint_(ixdrf, nfrag+npair+3*nfrag_back, iret)
           call xdrfint_(ixdrf, iset_restart1(il), iret)
@@ -1538,8 +1545,13 @@ c end debugging
           call xdrffloat(ixdrf, real(t_restart1(4,il)), iret)
           call xdrfint(ixdrf, nss, iret) 
           do j=1,nss
-           call xdrfint(ixdrf, ihpb(j), iret)
-           call xdrfint(ixdrf, jhpb(j), iret)
+           if (dyn_ss) then
+            call xdrfint(ixdrf, idssb(j)+nres, iret)
+            call xdrfint(ixdrf, jdssb(j)+nres, iret)
+           else
+            call xdrfint(ixdrf, ihpb(j), iret)
+            call xdrfint(ixdrf, jhpb(j), iret)
+           endif
           enddo
           call xdrfint(ixdrf, nfrag+npair+3*nfrag_back, iret)
           call xdrfint(ixdrf, iset_restart1(il), iret)
@@ -1861,4 +1873,4 @@ c     &                (d_restart1(j,i+2*nres*il),j=1,3)
         if(me.eq.king) close(irest2)
         return
         end
-          
+c------------------------------------------