^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Fix error with 2D/3D dynamic load balancing
--------------------------------------------
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
-With 2D or 3D domain decomposition with dynamics load balancing,
+With 2D or 3D domain decomposition with dynamic load balancing,
mdrun would exit with the error "The domain decomposition grid
-as shifted too much .." when a cell size was limited.
+has shifted too much .." when a cell size was limited.
:issue:`2830`
Fix incorrect LJ repulsion force switching on GPUs
---------------------------------------------------
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
When using a CUDA or OpenCL GPU, the coefficient for the second order
term for the LJ repulsion in the force switching function, called 'A'
Fix segmentation fault in mdrun with domain decomposition
----------------------------------------------------------
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
:issue:`2813`
Fix segmentation fault with energy minimization with the group scheme
----------------------------------------------------------------------
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
Using energy minimization in combination with the group cutoff scheme
and domain decomposition could lead to a segmentation fault.
:issue:`2813`
Correct free-energy Delta H output with mass lambda's
------------------------------------------------------
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
When separate lambda parameters were used for perturbed mass
free-energy contributions, these contributions were double counted
:issue:`2849`
Prevent mdrun -rerun from writing incorrect free-energy output
---------------------------------------------------------------
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
Now mdrun -rerun exits with a fatal error when masses or constraints
are perturbed. Their contributions to Hamiltonian differences and
:issue:`2849`
Fix possible division by zero in enforced-rotation code
--------------------------------------------------------
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
:issue:`1431`
^^^^^^^^^^^^^^^^^^^^^^^
Fix trjconv -ndec
----------------------------------------------------------
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
This only works for writing .xtc files. The code and documentation now
works correctly with .gro files, which was changed in 2016 release series so that
:issue:`2037`
Fix using index file groups when .tpr file not supplied
----------------------------------------------------------
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
Selections that use groups from a supplied index file can
again be used even when a .tpr file is not supplied.
:issue:`2847`
Fix tune_pme
----------------------------------------------------------
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
The tool did not work due to a file reading error that is fixed now.
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
With MSVC, disabled internal clFFT fallback used for OpenCL support
--------------------------------------------------------------------
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
GROMACS requires MSVC 2017, and the GROMACS OpenCL build requires
clFFT. If clFFT is found on the user's system, then all may be well,
but the version of clFFT bundled within GROMACS cannot be built
:issue:`2500`
Explicitly require 64-bit platforms for OpenCL
-------------------------------------------------
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
A 64-bit OpenCL runtime is required by GROMACS.
All known OpenCL implementations on 64-bit platforms are 64-bit
^^^^^^^^^^^^^
Improved docs for applying electric fields
-------------------------------------------------
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""