Comments (2)
jgreener64
commented on May 27, 2024
Thanks for spotting this and describing it clearly, I pushed a fix.
Definitely interested in the spline cutoff PR if you have time.
I found your repo at https://github.com/noeblassel/MolecularDynamicsJulia and it looks interesting. Sorry if the Molly interface has been changing a lot recently, but I think the changes are better in the long term. In particular I am going to write all future simulators in a vectorised way so they work with GPU and AD, I just removed the in-place version of VelocityVerlet yesterday.
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noeblassel
commented on May 27, 2024
Thanks! I posted a pull request with the spline cutoff yesterday, didn't find the time to give a thorough explanation of the proposed changes yet.
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Related Issues (20)
- Links in Docs are broken HOT 2
- Boltzmann Constant in LAMMPS 'real' units does not work HOT 5
- AtomsBase not properly implemented HOT 4
- GPU error with custom pairwise interactions HOT 5
- Inconsistent Units Crash Simulation HOT 5
- apply_coupling! method is not found for custom coupling function HOT 2
- Example for new MC membrane barostat HOT 12
- How to cite? HOT 6
- [feature request] velocity-dependent forces HOT 2
- Should we pass more properties (e.g. velocities, step number) to `force`/`potential_energy`? HOT 4
- Should we have functions to add and remove atoms to/from a `System`? HOT 3
- open an sdf file HOT 10
- Molly.jl: AD with Enyzme returns 0 gradient HOT 1
- Units in Nose Hoover temperature HOT 1
- GPU error with the example HOT 4
- return type for force for pairwise potential in CUDA HOT 1
- sys.coords does not work as Vector{Vector} HOT 2
- EAM implementation and dimension error HOT 5
- Boundary Conditions HOT 1
- UndefVarError: `σ6` not defined ERROR when simulating the NPT ensemble HOT 1
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