Changes anticipated to GROMACS 2022 functionality#

Functionality deprecated in GROMACS 2022#

GMX_OPENCL_NB_CLUSTER_SIZE CMake variable deprecated in favor of GMX_GPU_NB_CLUSTER_SIZE#

Both OpenCL and SYCL support different cluster sizes, so GMX_GPU_NB_CLUSTER_SIZE should be used going forward.

The built-in viewer gmx view will be removed#

There is little use and no tests of this functionality, so it is not worth attempting to maintain moving forward.

Issue 4296

The analysis tool gmx chi will be removed#

This tool has not been functional for a few years. Please comment at the linked issue if you have any interest in it.

Issue 4108

Guessing masses and atomic radii from atom names is deprecated#

When atom masses or van-der-Waals radii are needed, we suggest building a proper GROMACS topology instead of using PDB files directly, even if the tool supports it.

Issue 3368 Issue 4288