X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Finitialize_p.F;h=37692d4fb0685c98a2b6398ba65a289da89ac38d;hb=d97086005c941093394a6aa07314dfe581c1a36c;hp=a9414d3dd1c5cf0d5b3af8be72cb2b55c10fcf0c;hpb=c8198de15182ec9d9e0d5cc62b4f31715d0a1f5f;p=unres.git

diff --git a/source/unres/src_MD-M/initialize_p.F b/source/unres/src_MD-M/initialize_p.F
index a9414d3..37692d4 100644
--- a/source/unres/src_MD-M/initialize_p.F
+++ b/source/unres/src_MD-M/initialize_p.F
@@ -80,7 +80,9 @@ C
       igeom=  8
       intin=  9
       ithep= 11
+      ithep_pdb=51
       irotam=12
+      irotam_pdb=52
       itorp= 13
       itordp= 23
       ielep= 14
@@ -341,6 +343,7 @@ cd    write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
 cd   &   (ihpb(i),jhpb(i),i=1,nss)
       do i=nnt,nct-1
         scheck=.false.
+        if (dyn_ss) goto 10
         do ii=1,nss
           if (ihpb(ii).eq.i+nres) then
             scheck=.true.
@@ -560,6 +563,9 @@ C Partition local interactions
       iphi_end=iturn3_end+2
       iturn3_start=iturn3_start-1
       iturn3_end=iturn3_end-1
+      call int_bounds(nres-3,itau_start,itau_end)
+      itau_start=itau_start+3
+      itau_end=itau_end+3
       call int_bounds(nres-3,iphi1_start,iphi1_end)
       iphi1_start=iphi1_start+3
       iphi1_end=iphi1_end+3
@@ -1088,10 +1094,12 @@ c        write (iout,*) "MPI_ROTAT2",MPI_ROTAT2
       idihconstr_end=ndih_constr
       iphid_start=iphi_start
       iphid_end=iphi_end-1
+      itau_start=4
+      itau_end=nres
       ibond_start=2
       ibond_end=nres-1
       ibondp_start=nnt
-      ibondp_end=nct-1
+      ibondp_end=nct
       ivec_start=1
       ivec_end=nres-1
       iset_start=3
@@ -1109,14 +1117,15 @@ c---------------------------------------------------------------------------
       include "COMMON.INTERACT"
       include "COMMON.SETUP"
       include "COMMON.IOUNITS"
-      integer ii,jj,itask(4),ntask_cont_to,itask_cont_to(0:max_fg_procs-1)
+      integer ii,jj,itask(4),ntask_cont_to,
+     &itask_cont_to(0:max_fg_procs-1)
       logical flag
       integer iturn3_start_all,iturn3_end_all,iturn4_start_all,
      & iturn4_end_all,iatel_s_all,iatel_e_all,ielstart_all,ielend_all
       common /przechowalnia/ iturn3_start_all(0:max_fg_procs),
      & iturn3_end_all(0:max_fg_procs),iturn4_start_all(0:max_fg_procs),
      & iturn4_end_all(0:max_fg_procs),iatel_s_all(0:max_fg_procs),
-     & iatel_e_all(0:max_fg_procs),ielstart_all(maxres,0:max_fg_procs-1),
+     &iatel_e_all(0:max_fg_procs),ielstart_all(maxres,0:max_fg_procs-1),
      & ielend_all(maxres,0:max_fg_procs-1)
       integer iproc,isent,k,l
 c Determines whether to send interaction ii,jj to other processors; a given