diff --git a/doc/examples/external_mlff.md b/doc/examples/external_mlff.md index 6eb531c3..351333da 100644 --- a/doc/examples/external_mlff.md +++ b/doc/examples/external_mlff.md @@ -2,8 +2,17 @@ The socket makes porting SPARC to external codes with python interfaces trivial. The [PLUMED](https://github.com/plumed/plumed2) package's existing `ASE` interface can be coupled with the SPARC-X-API to train MLFF on-the-fly during metadynamics simulations. +The ASE interface to PLUMED requires both the PLUMED binary and +`py-plumed` library to work properly, check [ASE-PLUMED +documentation](https://wiki.fysik.dtu.dk/ase//ase/calculators/plumed.html) +for more details. The most convenient way to install the extra +dependencies is through conda: +```{code} bash +conda install -c conda-forge py-plumed +``` + ```{note} -Check the [PLUMED documentation](https://www.plumed.org/doc) for its installation and usage. In addition, the environmental variable `PLUMED_KERNEL` must be set to the location of the shared library `libplumedKernel.so` +Check the [PLUMED documentation](https://www.plumed.org/doc) for other installation options. In addition, the environmental variable `PLUMED_KERNEL` must be set to the location of the shared library `libplumedKernel.so` to work properly. ```