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@Mikhail-Vaganov some comments on the proposal someone gave me:
Periodic Boundary Condition (PBC)
Distance
The student says that for the Periodic Boundary condition appropriate particles copies…
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How will this hub take in potential data analysis contributions? We have taken the DESRES 3CLpro trajectories and extracted a small set (34, but adjustable) diverse conformations of the catalytic doma…
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**Submitting author:** @flokno (Florian Knoop)
**Repository:** https://gitlab.com/vibes-developers/vibes
**Version:** v1.0.2
**Editor:** @jgostick
**Reviewers:** @keipertk, @ajjackson
**Archive:**…
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**Submitting author:** @salanne (Mathieu Salanne)
**Repository:** https://gitlab.com/ampere2/metalwalls
**Version:** version 1
**Editor:** @richardjgowers
**Reviewers:** @mattwthompson, @hmacdope
**M…
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## Description
While running HPMC simulations on multiple CPU's I'm having problems with simulations crashing. The system I am simulating is a fluid of particles with a single solute particle of a …
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**Submitting author:** @joaomcteixeira (João M.C. Teixeira)
**Repository:** https://github.com/joaomcteixeira/taurenmd
**Version:** v0.8.9
**Editor:** @richardjgowers
**Reviewers:** @amritagos, @lutha…
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**Submitting author:** @flokno (Florian Knoop)
**Repository:** https://gitlab.com/vibes-developers/vibes
**Version:** v1.0.0
**Editor:** @jgostick
**Reviewers:** @keipertk
**Managing EiC:** Kevin M. …
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It looks like tests aren't included in the release, and at least for HPC, installers would want to be able to run tests before moving forward. Have you considered adding them?
vsoch updated
3 years ago
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**Submitting author:** @haptork (Utkarsh Bhardwaj)
**Repository:** https://github.com/haptork/csaransh
**Version:** v0.3.2
**Editor:** @katyhuff
**Reviewer:** @jmborr, @arose
**Archive:** 10.5281/zeno…
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**Submitting author:** @vgurianov (Vasyliy Gurianov)
**Repository:** https://github.com/vgurianov/srt
**Version:** v1.0.9
**Editor:** Pending
**Reviewer:** Pending
**Managing EiC:** Kyle Niemeyer
**:…