From 5ffd42a613bc72ce6a2ef649778c44e7cebebef9 Mon Sep 17 00:00:00 2001 From: federicoballabio <96186605+federicoballabio@users.noreply.github.com> Date: Thu, 1 Aug 2024 19:06:06 +0200 Subject: [PATCH 1/2] added CYX (oxidized CYS) resname in PDB.cpp to ensure compatibility with ONEBEAD representation in SAXS module. (#1104) --- src/tools/PDB.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/tools/PDB.cpp b/src/tools/PDB.cpp index 0383fc0c3d..049f1a7093 100644 --- a/src/tools/PDB.cpp +++ b/src/tools/PDB.cpp @@ -654,6 +654,7 @@ bool PDB::allowedResidue( const std::string& type, const std::string& residuenam else if(residuename=="HSE") return true; // HIS-E charmm else if(residuename=="HIP") return true; // HIS-P amber else if(residuename=="HSP") return true; // HIS-P charmm + else if(residuename=="CYX") return true; // disulfide bridge CYS // Weird amino acids else if(residuename=="NLE") return true; else if(residuename=="SFO") return true; From 0a311609df19476f05ed53c482334aa7121b88f6 Mon Sep 17 00:00:00 2001 From: Giovanni Bussi Date: Tue, 3 Sep 2024 17:18:20 +0200 Subject: [PATCH 2/2] Release v2.9.2 --- CHANGES/v2.9.md | 2 +- VERSION.txt | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/CHANGES/v2.9.md b/CHANGES/v2.9.md index 414f2893e5..7fcd4b30c9 100644 --- a/CHANGES/v2.9.md +++ b/CHANGES/v2.9.md @@ -58,7 +58,7 @@ Changes from version 2.8 which are relevant for users: - Includes all fixes up to 2.8.4 - Fixed a size check in python interface when passing native arrays. -## Version 2.9.2 (tba) +## Version 2.9.2 (Sep 3, 2024) - Patch for GROMACS 2023 updated to the latest version - new patch for GROMACS 2024 - Small optimization of \ref COORDINATION and related collective variables (\issue{1096}). diff --git a/VERSION.txt b/VERSION.txt index a841e7260f..b030b0ecfa 100644 --- a/VERSION.txt +++ b/VERSION.txt @@ -5,4 +5,4 @@ # (this is same as gromacs) # Notice that "plumed info --version" will return only 2.X # and "plumed info --long-version" will return the full string -2.9.1 +2.9.2