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It would be good to have some fleshed out use cases to understand what this file format will (and won't!) support. Here's a brainstormed list that probably reflects my biases:
Biomolecular
- A protei…
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**Summary**
We were working on a pyiron based analysis using LAMMPS GCMC. We basically just sub-classed the Lammps class and adapted it a bit. (Adding the fix basically)
Everything works perfect…
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# Introduction
There have been an emerging trend and great interest in foundation machine learning interatomic potentials (MLIPs/MLFFs) for simulating atomistic systems close to density functional …
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As brought up in https://github.com/marrink-lab/polyply_1.0/pull/123#issuecomment-804225680, I've encountered the following issue which @fgrunewald agreed is probably a bug. Namely,
Spaces _after_…
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Just curious... how could we go through the data file and balance these reactions to make sure there are equal numbers of atoms on both sides?
I want to make simulations of them, but it's hard if t…
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I realize that this feature request is a pretty vague but I wanted to just bring up some changes to diffsims that I am interested in making, most of which surrounding adding some more tools for visual…
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Spinoff discussion from https://github.com/openmm/openmm/issues/3924
This issue is to discuss whether we can port the AIREBO force field from LAMMPS (https://arxiv.org/pdf/1810.07026.pdf) and the f…
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### Motivation
The current version of the workflow uses CP2K to calculate the vibrational modes and FTIR and Raman spectra of a material. Unfortunately, it does not allow this calculation to be res…
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In various cases, users would like to take advantage of various CPU-specific features or instructions for improved performance, e.g., AVX\* or AES/crytography.
xref issues:
- conda-forge [archspec…
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**Summary**
**Detailed Description**
**Further Information, Files, and Links**