@@ -8,7 +8,7 @@ Running in LAMMPS is supported starting from FlashMD 0.2.5. Make sure you have a
88updated version:
99
1010``` bash
11- pip install flashmd --upgrade
11+ pip install flashmd --upgrade
1212```
1313
1414Next, 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
4747trained on. Here is how you can get them in the current directory from Python:
4848
4949``` py
50- from flashmd import get_pretrained
50+ from flashmd import get_pretrained
5151
52- time_step = 16 # 16 fs, also available: 1, 2, 4, 8, 32, 64, 128 fs
53- energy_model, flashmd_model = get_pretrained(" pet-omatpes-v2" , time_step)
54- energy_model.save(" mlip.pt" )
55- flashmd_model.save(f " flashmd- { time_step} .pt " )
52+ time_step = 16 # 16 fs, also available: 1, 2, 4, 8, 32, 64, 128 fs
53+ energy_model, flashmd_model = get_pretrained(" pet-omatpes-v2" , time_step)
54+ energy_model.save(" mlip.pt" )
55+ flashmd_model.save(f " flashmd- { time_step} .pt " )
5656```
5757
5858** Note:** Stick to no more than 30x the time step that you would use in normal MD for your system!
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