diff --git a/docs/lammps.md b/docs/lammps.md index 24b8d26..6dd76ca 100644 --- a/docs/lammps.md +++ b/docs/lammps.md @@ -8,7 +8,7 @@ Running in LAMMPS is supported starting from FlashMD 0.2.5. Make sure you have a updated version: ```bash - pip install flashmd --upgrade +pip install flashmd --upgrade ``` Next, you will need to install a version of LAMMPS with FlashMD enabled. Here, we focus @@ -47,12 +47,12 @@ LAMMPS will need the FlashMD model and, in some cases, the energy model (MLIP) i trained on. Here is how you can get them in the current directory from Python: ```py - from flashmd import get_pretrained +from flashmd import get_pretrained - time_step = 16 # 16 fs, also available: 1, 2, 4, 8, 32, 64, 128 fs - energy_model, flashmd_model = get_pretrained("pet-omatpes-v2", time_step) - energy_model.save("mlip.pt") - flashmd_model.save(f"flashmd-{time_step}.pt") +time_step = 16 # 16 fs, also available: 1, 2, 4, 8, 32, 64, 128 fs +energy_model, flashmd_model = get_pretrained("pet-omatpes-v2", time_step) +energy_model.save("mlip.pt") +flashmd_model.save(f"flashmd-{time_step}.pt") ``` **Note:** Stick to no more than 30x the time step that you would use in normal MD for your system!