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.
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.
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.