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added plumed doc
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alchem0x2A committed Nov 22, 2024
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# Advanced Usage: Training MLFF on-the-fly during metadynamics simulation

The socket makes porting SPARC to external codes with python interfaces trivial. The PLUMED pacakge's existing `ASE` interface can be coupled with the SPARC-X-API to train MLFF on-the-fly during metadynamics simulations. The setup on the SPARC side remains unchanged from other socket examples:
The socket makes porting SPARC to external codes with python interfaces trivial. The [PLUMED](https://github.com/plumed/plumed2) pacakge's existing `ASE` interface can be coupled with the SPARC-X-API to train MLFF on-the-fly during metadynamics simulations.

```{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`
```


The setup on the SPARC side remains unchanged from other socket examples:

```python
from sparc.calculator import SPARC
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We include PLUMED specific parameters to initialize the metadynamics simulations, taking care to be consistent with native `ASE` and PLUMED units.


```python
setup = [
f"UNITS LENGTH=A TIME={1/ps} ENERGY={units.mol/units.kJ}", # Set units to match desired properties
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