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I paste here the current bibliography. It looks like there is a problem in retrieving information. Perhaps the service has some band limitation?
```
[plumID:19.070]
[plumID:19.067]
[plumID:1…
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Hello,
pdbfixer version : latest version on github
openmm version : omnia-devel git_revision `36b6caa67e5f485023ec12d40e12f1700e19f618`
If a mmCIF with both ATOMs and HETATMs is parsed and fixe…
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Looking at the implementation of `pairs`:
http://lumol.org/lumol/latest/src/lumol_core/sys/energy.rs.html#43-54
It seems that the code is incorrect unless the cell size (for a periodic cell) is …
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I'm working on some software that needs to do complex molecular dynamics simulations in the background. I'd prefer to use a sim written in rust, like Lumol, otherwise I'll probably write a rust wrapp…
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- [x] removing mdff check at analysis
- [ ] denoting N times simulation e.g. 4, 8, 16, 32, 64, ...
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LAMMPS, or the Large-scale Atomic/Molecular Massively Parallel Simulator is a software package that lets you perform molecular dynamics simulations, and various other related analyses.
URL: https:/…
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**Submitting author:** @haptork (Utkarsh Bhardwaj)
**Repository:** https://github.com/haptork/csaransh
**Version:** v0.3.1
**Editor:** @katyhuff
**Reviewers:** @jmborr, @arose
**Author instructions*…
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FAHCore_22 is being developed using a recent version of OpenMM. It is encountering a significant number of "bad state" failures.
In a discussion of that new FAHCore, an unrelated (?) fact was ment…
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The notebook [transformations/on-the-fly-transformations.ipynb](https://github.com/MDAnalysis/binder-notebook/blob/master/notebooks/transformations/on-the-fly-transformations.ipynb) (open in [nbviewer…
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I am enjoying working with Fn, especially using asynchronous functions. An issue is that there is no easy way to remove data created from old function calls. Currently I have to edit the log and outpu…