introduce lipid good grad wrong symplex

[unres.git] / source / unres / src_MD-M / MREMD.F

diff --git a/source/unres/src_MD-M/MREMD.F b/source/unres/src_MD-M/MREMD.F
index d9ddba2..4e61852 100644 (file)
--- a/source/unres/src_MD-M/MREMD.F
+++ b/source/unres/src_MD-M/MREMD.F
@@ -527,6 +527,7 @@ c Variable time step algorithm.
             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)
@@ -832,7 +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)
@@ -960,7 +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            
@@ -1171,7 +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()
@@ -1501,8 +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)
@@ -1539,8 +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)
@@ -1888,6 +1899,7 @@ c------------------------------------------
       include 'COMMON.HAIRPIN'
         j=1
         chain_beg=1
+        allareout=1
 C        do i=1,nres
 C       write(*,*) 'initial', i,j,c(j,i)
 C        enddo
@@ -1935,8 +1947,8 @@ C             print *,'diff', difference
               nojumpval=0
               endif
               endif
-              c(j,k)=c(j,k)+nojumpval*boxxsize
-              c(j,k+nres)=c(j,k+nres)+nojumpval*boxxsize
+              c(j,i)=c(j,i)+nojumpval*boxxsize
+              c(j,i+nres)=c(j,i+nres)+nojumpval*boxxsize
          enddo
        nojumpval=0
         do i=2,nres
@@ -1952,13 +1964,13 @@ C             print *,'diff', difference
               nojumpval=0
               endif
              endif
-              c(j,k)=c(j,k)+nojumpval*boxxsize
-              c(j,k+nres)=c(j,k+nres)+nojumpval*boxxsize
+              c(j,i)=c(j,i)+nojumpval*boxxsize
+              c(j,i+nres)=c(j,i+nres)+nojumpval*boxxsize
          enddo
 
-        do i=1,nres
-        write(*,*) 'after no jump', i,j,c(j,i)
-        enddo
+C        do i=1,nres
+C        write(*,*) 'after no jump', i,j,c(j,i)
+C        enddo
 
 C NOW Y dimension
         j=2
@@ -2002,8 +2014,8 @@ C NOW Y dimension
               nojumpval=0
               endif
            endif
-              c(j,k)=c(j,k)+nojumpval*boxysize
-              c(j,k+nres)=c(j,k+nres)+nojumpval*boxysize
+              c(j,i)=c(j,i)+nojumpval*boxysize
+              c(j,i+nres)=c(j,i+nres)+nojumpval*boxysize
          enddo
       nojumpval=0
         do i=2,nres
@@ -2019,8 +2031,8 @@ C NOW Y dimension
               nojumpval=0
               endif
             endif
-              c(j,k)=c(j,k)+nojumpval*boxysize
-              c(j,k+nres)=c(j,k+nres)+nojumpval*boxysize
+              c(j,i)=c(j,i)+nojumpval*boxysize
+              c(j,i+nres)=c(j,i+nres)+nojumpval*boxysize
          enddo
 
         j=3
@@ -2064,8 +2076,8 @@ C NOW Y dimension
               nojumpval=0
               endif
             endif
-              c(j,k)=c(j,k)+nojumpval*boxzsize
-              c(j,k+nres)=c(j,k+nres)+nojumpval*boxzsize
+              c(j,i)=c(j,i)+nojumpval*boxzsize
+              c(j,i+nres)=c(j,i+nres)+nojumpval*boxzsize
          enddo
        nojumpval=0
         do i=2,nres
@@ -2081,8 +2093,8 @@ C NOW Y dimension
               nojumpval=0
               endif
             endif
-              c(j,k)=c(j,k)+nojumpval*boxzsize
-              c(j,k+nres)=c(j,k+nres)+nojumpval*boxzsize
+              c(j,i)=c(j,i)+nojumpval*boxzsize
+              c(j,i+nres)=c(j,i+nres)+nojumpval*boxzsize
          enddo
 
         return