X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Finitialize_p.F;h=a7ee3b733fe5af3e9a71fc331db633f9946e9180;hb=ae15216391f78f0fd2ad467278eeab345c3ad995;hp=0f6c7328d169cfb4194d86594759be17f63dfb02;hpb=a011fefc2dfb60e67600c580cf245c3cb55743f1;p=unres.git

diff --git a/source/unres/src_MD/initialize_p.F b/source/unres/src_MD/initialize_p.F
index 0f6c732..a7ee3b7 100644
--- a/source/unres/src_MD/initialize_p.F
+++ b/source/unres/src_MD/initialize_p.F
@@ -345,6 +345,7 @@ 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.
@@ -564,9 +565,9 @@ 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-2,itau_start,itau_end) 
+      itau_start=itau_start+2
+      itau_end=itau_end+2
       call int_bounds(nres-3,iphi1_start,iphi1_end)
       iphi1_start=iphi1_start+3
       iphi1_end=iphi1_end+3
@@ -1093,7 +1094,7 @@ c        write (iout,*) "MPI_ROTAT2",MPI_ROTAT2
       idihconstr_end=ndih_constr
       iphid_start=iphi_start
       iphid_end=iphi_end-1
-      itau_start=4
+      itau_start=3
       itau_end=nres
       ibond_start=2
       ibond_end=nres-1
@@ -1376,6 +1377,7 @@ c------------------------------------------------------------------------------
       include 'COMMON.IOUNITS'
       include 'COMMON.SETUP'
       include 'COMMON.CONTROL'
+c      write(2,*)"hpb_partition: nhpb=",nhpb
 #ifdef MPI
       call int_bounds(nhpb,link_start,link_end)
       if (.not. out1file) 
@@ -1387,5 +1389,6 @@ c------------------------------------------------------------------------------
       link_start=1
       link_end=nhpb
 #endif
+c      write(2,*)"hpb_partition: link_start=",nhpb," link_end=",link_end
       return
       end