-
## Expected behavior ##
This data file attached below is a topology file (in MDAnalysis lingo) for a single ring polymer in cylindrical simulation box. The polymer in the input data file (test_alr…
-
## Expected behavior ##
MDAnalysis recognizes both **Pair Coeffs** (the default *pair ii* setting in Lammps's [*write_data*](https://lammps.sandia.gov/doc/write_data.html) command) and **PairIJ Co…
-
Add this code to LAMMPS, to allow an `extxyz` dump style! I think it would be absolutely great to allow for dumping for a more powerful variant, similar to the `custom` dump style there, but formattin…
-
```
What steps will reproduce the problem?
1. Compile LAMMPS (7 Feb 2014) with Mango-Selm 1.0.1.alpha-linux and LAMMPS
packages listed below and MPI stubs
What is the expected output? What do you se…
-
### Bug summary
When configuration converting between `POSCAR` and `lammps/lmp` via `dpdata`, I get a totally different resulted cell structure. Did I make a mistake or it appears to be a bug? please…
-
At our workflow hackathons at the ADIS meeting, we had some interesting discussions including a wish list from the user perspective. I am also thinking a lot about features that we need in the pyiron_…
JNmpi updated
2 months ago
-
**Describe the bug**
For a `structure` with decorated atomic charges, I would expect `LammpsData.from_structure(structure, atom_style='charge')` to read the atom charges from the `structure`. Howev…
-
It seems that Intermol expects a total of five coefficients for the improper harmonic dihedral. This creates a problem when reading a lammps file if only four are supplied. At least this link indicate…
-
Dear developer,
I have patched the three-body potential into Lammps with the "Stable release 29 August 2024", and everything is working smoothly.
I wasn't able to reproduce the data presented in…
-
Hello! Due to modeling needs, I need a reasonable orthogonal CSH model, but the model generated by pyCSH is a triclinic crystal model, I tried some orthogonalization methods, but the simulation still …