X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Finitialize_p.F;h=2b88edf33f9b5159039518274d1b70e43b21d626;hb=a43ca72434f567c64e9ab54c6c84ba9c214ab3d0;hp=2d08087e8e169e0c94cf70b85b9db473489d45eb;hpb=01c3eb1a73e84ef1e5a40828c38bcb3e2aaedb21;p=unres.git

diff --git a/source/unres/src_MD/initialize_p.F b/source/unres/src_MD/initialize_p.F
index 2d08087..2b88edf 100644
--- a/source/unres/src_MD/initialize_p.F
+++ b/source/unres/src_MD/initialize_p.F
@@ -562,6 +562,7 @@ C Partition local interactions
       call int_bounds(nres-2,ithet_start,ithet_end)
       ithet_start=ithet_start+2
       ithet_end=ithet_end+2
+      write (iout,*) "ithet_start",ithet_start," ithet_end",ithet_end
       call int_bounds(nct-nnt-2,iturn3_start,iturn3_end) 
       iturn3_start=iturn3_start+nnt
       iphi_start=iturn3_start+2
@@ -1414,10 +1415,10 @@ cd     &   " lim_dih",lim_dih
 #ifdef MPI
       if (me.eq.king .or. .not. out1file) write (iout,*) "MPI"
       call int_bounds(lim_odl,link_start_homo,link_end_homo)
-      call int_bounds(lim_dih-nnt+1,idihconstr_start_homo,
+      call int_bounds(lim_dih,idihconstr_start_homo,
      &  idihconstr_end_homo)
-      idihconstr_start_homo=idihconstr_start_homo+nnt-1
-      idihconstr_end_homo=idihconstr_end_homo+nnt-1
+      idihconstr_start_homo=idihconstr_start_homo+nnt-1+3
+      idihconstr_end_homo=idihconstr_end_homo+nnt-1+3
       if (me.eq.king .or. .not. out1file) 
      &  write (iout,*) 'Processor',fg_rank,' CG group',kolor,
      &  ' absolute rank',MyRank,
@@ -1429,8 +1430,8 @@ cd     &   " lim_dih",lim_dih
       write (iout,*) "Not MPI"
       link_start_homo=1
       link_end_homo=lim_odl
-      idihconstr_start_homo=nnt
-      idihconstr_end_homo=lim_dih
+      idihconstr_start_homo=nnt+3
+      idihconstr_end_homo=lim_dih+nnt-1+3
       write (iout,*) 
      &  ' lim_odl',lim_odl,' link_start=',link_start_homo,
      &  ' link_end',link_end_homo,' lim_dih',lim_dih,