rescore=0.2 rescore2=1.0 mdpdb append

diff --git a/source/unres/src_MD-M/MD_A-MTS.F b/source/unres/src_MD-M/MD_A-MTS.F
index 84c5a18..d75964a 100644 (file)
--- a/source/unres/src_MD-M/MD_A-MTS.F
+++ b/source/unres/src_MD-M/MD_A-MTS.F
@@ -1499,9 +1499,15 @@ c Open the pdb file for snapshotshots
         if (ilen(tmpdir).gt.0) 
      &    call copy_to_tmp(pref_orig(:ilen(pref_orig))//"_MD"//
      &      liczba(:ilen(liczba))//".pdb")
+#if defined(AIX) || defined(PGI)
         open(ipdb,
      &  file=prefix(:ilen(prefix))//"_MD"//liczba(:ilen(liczba))
-     &  //".pdb")
+     &  //".pdb", position='append')
+#else
+        open(ipdb,
+     &  file=prefix(:ilen(prefix))//"_MD"//liczba(:ilen(liczba))
+     &  //".pdb", access='append')
+#endif
       else
 #ifdef NOXDR
         if (ilen(tmpdir).gt.0 .and. (me.eq.king .or. .not.traj1file)) 

diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F
index 7fa2ea1..6b4dcd0 100644 (file)
--- a/source/unres/src_MD/readrtns.F
+++ b/source/unres/src_MD/readrtns.F
@@ -3206,7 +3206,7 @@ c Read pdb files
         unres_pdb=.false.
         call readpdb_template(k)
         do i=1,nres
-          rescore(k,i)=1.0d0
+          rescore(k,i)=0.2d0
           rescore2(k,i)=1.0d0
         enddo
       enddo