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I'd like to simulate molecular crystals which have a fairly small unit cell (0.7nm) with PME/LJPME. What is the best way to do that?
* Have the simulation contain just one unit cell but make the …
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# Abstract
![entanglement_with_atom](https://user-images.githubusercontent.com/44547826/69009836-d0bfcb80-099c-11ea-9914-f27b3d814c98.png)
Calculate entanglement entropies of orbitals and represent …
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Hi. It's a great project. I am new here. I notice that there is no pdb file in your example. So, I want to know whether it can creat a ramachandran plots from pdb. If it can, please give a example.
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The `HEMCO_sa_Spec.rc` file is currently a text file in the format:
```
# List species below. For each species, the following entries must be given:
# ID : species ID
# NAME : specie…
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@mastrof, maybe we can discuss what you commented in this post: https://github.com/JuliaDynamics/Agents.jl/issues/884#issuecomment-1732556853
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Currently, at least for somd, it appears it isn't possible to setup input files for a free energy calculation in one BioSimSpace script, and load the input and run a free energy calculation with a sep…
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## Background information
Hello! I am running CP2K (a molecular dynamics simulation software) on a shell connected remotely to a supercomputer. I tried submitting a job today, and it did not quite …
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[Chemfiles](http://chemfiles.github.io/) is a cross-platform, cross-language library for reading and writing chemistry data files (trajectories and topologies). It does only this (no analysis code is …
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I'm working at Vashishta's group and I showed them some benchmarks of `user-reaxc` on KOKKOS CUDA. On a 6 million atom system, `fix qeq` is ~75% of computation time (performed every step). One of the …
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Maybe we should update the README.md to briefly explain why we're talking about introducing a new file format in order to make it easier to bring the community in for discussion. Right now, people com…