From 0d3fa3de578ae1d471373f52bc99bc0fd825f353 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Tue, 17 Apr 2018 14:57:54 +0200 Subject: [PATCH] rescore=0.2 rescore2=1.0 mdpdb append --- source/unres/src_MD-M/MD_A-MTS.F | 8 +++++++- source/unres/src_MD/readrtns.F | 2 +- 2 files changed, 8 insertions(+), 2 deletions(-) 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 --- 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 --- 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 -- 1.7.9.5