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.