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Hi,Mike! I have a question want to require you. If I want to repeat your outcome,whether should I modify the Examples' .in and .data file.Can I just put the .in and .data files into lammps and run th…
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Hello,
I am newly using flair. So the question might sound naive, but how the trajectory is extracted from the output file after the completion of a otf run ? I tried the script for the otf_parser …
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I have defined a CustomNonbondedForce to calculate the non-bonding force between LIPF6 and EMC, but the original non-bonding force in the system needs to be deleted. I use nbforce.addException(i,j,0.0…
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I am entirely new to ReaxFF, and wanted to know if this is possible (I couldn't find anything in the documentation).
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I have pytorch==1.10.1 with cuda 10.2 support
I have cuda 11.2 on my system.
I compiled LAMMPS without any additional package, only Nequip support. There was no error during compilation.
I traine…
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The `nanover-omni` package is missing from the modules:
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We need to update the jupyter notebook tutorials to move from the omm and ase-omm runners to using the omni runner.
- [x] basics
- [x] mdanalysis
- [x] openmm
- [ ] fundamentals
- [ ] ase
- […
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**Is your feature request related to a problem? Please describe.**
Is it possible to perform structural optimization using MACE? Since MACE can be used for molecular dynamics, I feel like it should b…
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The [LAMMPS tutorial](https://github.com/IRL2/nanover-protocol/blob/main/examples/lammps/lammps_client_server.ipynb) is currently not working.
The issue starts with the line `atoms = frame_data_to…