diff --git a/new-manual/mdcodes.md b/new-manual/mdcodes.md index 1ddd6f0293..228951c0da 100644 --- a/new-manual/mdcodes.md +++ b/new-manual/mdcodes.md @@ -24,11 +24,29 @@ As far as we know, the following MD codes can be used with PLUMED out of the box - [Metalwalls](https://gitlab.com/ampere2/metalwalls) - [ASE](https://wiki.fysik.dtu.dk/ase/) - [GPUMD](https://gpumd.org/) -- [GROMACS](https://www.gromacs.org/) as of version 2025, with limited support (no replica exchange, no [ENERGY](ENERGY.md) collective variable, no lambda dynamics). - -We also provide patches for [namd](https://www.ks.uiuc.edu/Research/namd/) and [quantum espresso](https://www.quantum-espresso.org) as well as a -patch for [GROMACS](https://www.gromacs.org/) that you should use in place of the native implementation if you want to do replica exchange, -use the [ENERGY](ENERGY.md) collective variable or do lambda dynamics. +- [GROMACS](https://www.gromacs.org/) as of version 2025, with limited support (see the table below). + +We also provide patches for [namd](https://www.ks.uiuc.edu/Research/namd/), [quantum espresso](https://www.quantum-espresso.org) and +[GROMACS](https://www.gromacs.org/) (`plumed patch --list-engines` lists them). The patches for GROMACS 2025 and 2026 add features to the +PLUMED interface that GROMACS includes since version 2025, and the patch for GROMACS 2024 has some more: + +| Feature | GROMACS 2025 or later, without patches | patches for GROMACS 2025 and 2026 | patch for GROMACS 2024 | +|:--|:--:|:--:|:--:| +| biases on atoms, with domain decomposition and multiple time stepping | yes (1) | yes | yes | +| [ENERGY](ENERGY.md) collective variable and biases on the energy | no | yes (2,3) | yes (3) | +| multiple simulations that communicate through MPI (e.g. `WALKERS_MPI`) | no | yes | yes | +| PLUMED checkpoint data written at the steps of the GROMACS checkpoints | no | yes (2) | yes | +| PLUMED stopping the simulation (e.g. [COMMITTOR](COMMITTOR.md)) | no | yes | yes | +| polarizable models with shells | no | yes (4) | no | +| replica exchange with a PLUMED bias (`-replex`, `-hrex`) | no | no | yes | +| lambda dynamics (expanded ensemble) | no | no | yes | + +Notes on the table: + +1. GROMACS 2026.0 to 2026.3 without patches stop at startup with more than one MPI rank. +2. Not with the modular simulator of GROMACS, the default for md-vv: set `GMX_DISABLE_MODULAR_SIMULATOR=1`. +3. With multiple time stepping, only on the steps when the slow forces are computed. +4. With [ENERGY](ENERGY.md), PLUMED updates (e.g. deposits its bias) with the energy before the shells are relaxed. If you maintain another MD code that is PLUMED-ready let us know and we will add it to this list.