Add DSSP v4 support to do_dssp

[alexxy/gromacs.git] / docs / release-notes / 2022 / major / tools.rst

diff --git a/docs/release-notes/2022/major/tools.rst b/docs/release-notes/2022/major/tools.rst
index 5613d2f5bd30acc56ce3be47e6c5b8fc8a4e4cec..882df1162f16e4729c62c5eb75974ff70db3d575 100644 (file)
--- a/docs/release-notes/2022/major/tools.rst
+++ b/docs/release-notes/2022/major/tools.rst
@@ -38,3 +38,18 @@ different results when performing MSD calculations on a non-homogenous group of
 
 The need to add the names of custom residues to ``residuetypes.dat`` has been
 removed, because it served no purpose. This makes ``gmx chi`` easier to use.
+
+``gmx wham`` has had minor improvements to its text output
+""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+Reporting about file handling and input-file column contents are easier to
+follow.
+
+``gmx do_dssp`` supports DSSP version 4
+"""""""""""""""""""""""""""""""""""""""
+
+The newer DSSP version 4 program can be used by ``do_dssp`` by specifying 
+option ``-ver 4`` and setting the DSSP environement variable to the ``mkdssp``
+executable path (e.g. ``setenv DSSP /opt/dssp/mkdssp``)
+
+:issue:`4129`