working microcanonical for CA2+ protein

[unres4.git] / source / unres / control.F90

diff --git a/source/unres/control.F90 b/source/unres/control.F90
index 24ea5e5..fbd2dfb 100644 (file)
--- a/source/unres/control.F90
+++ b/source/unres/control.F90
@@ -242,6 +242,8 @@
 
       iliptranpar=60
       itube=61
+!     IONS
+      iion=401
 #if defined(WHAM_RUN) || defined(CLUSTER)
 !
 ! setting the mpi variables for WHAM
@@ -696,7 +698,7 @@
         enddo
       enddo
       do i=nnt_molec(2),nct_molec(2)-1
-!        print*, "inloop2",i
+        print*, "inloop2",i
       call int_partition(ind_scint_nucl,my_sc_inds_nucl,my_sc_inde_nucl,i,&
            iatsc_s_nucl,iatsc_e_nucl,i+1,nct_molec(2),nint_gr_nucl(i), &
            istart_nucl(i,1),iend_nucl(i,1),*112)
@@ -1894,7 +1896,7 @@
 !-----------------------------------------------------------------------------
       subroutine setup_var
 
-      integer :: i
+      integer :: i,mnum
 !      implicit real*8 (a-h,o-z)
 !      include 'DIMENSIONS'
 !      include 'COMMON.IOUNITS'
@@ -1917,10 +1919,11 @@
       nvar=ntheta+nphi
       nside=0
       do i=2,nres-1
+      mnum=molnum(i)
 #ifdef WHAM_RUN
         if (itype(i,1).ne.10) then
 #else
-        if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
+        if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum) .and. mnum.ne.5) then
 #endif
          nside=nside+1
           ialph(i,1)=nvar+nside