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Take this paper: https://dissem.in/p/131996/molecular-dynamics-simulations-of-electronalkali-cation-pairs-in-bulk-water which is correctly linked to HAL: https://hal.archives-ouvertes.fr/hal-00088127 …
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Instead of implementing ES logic externally we prefer to use GROMACS to do this. This should reduce bugginess, instability and complexity.
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If skills "VS Code" and "Visual Studio Code" are both used in the list of skills, we get nodes for each, even though VS Code is a [Wikipedia Redirect Page](https://en.wikipedia.org/wiki/Wikipedia:Redi…
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Zhang et al. 2021 (https://doi.org/10.1038/s41427-021-00320-0):
This paper has reviewed several simulations to study the interaction of nanoparticles (NPs) and membrane. This paper said there are se…
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Hello,
I've been using OpenMM to run simulations of the AMOEBA14 water model in a capacitor-type set up and would like to calculate a dipole moment profile across the simulation box.
There are t…
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Part of charge development for carbohydrate molecular dynamics simulations requires an ensemble charge set. This charge set is built from PDB files which were extracted at regular intervals from a pr…
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The fastest (but not necessarily least accurate!) method to treat the interaction of a peptide with the cell membrane is via electrostatics. One of the simplest models here is to consider the material…
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I just want to find a link to SSAGES.jl to add it to timestamps for [_Enhanced Sampling in Molecular Dynamics Simulations with Julia_ ](https://www.youtube.com/watch?v=a6sciHRP6m) and I landed here. T…
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**Submitting author:** @rprat-pro (Raphaël Prat)
**Repository:** https://github.com/Collab4exaNBody/exaDEM
**Branch with paper.md** (empty if default branch): joss_paper
**Version:** v1.0.0
**Editor:*…
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Many here are probably aware of [LiveCOMS](https://www.livecomsjournal.org), but if not (from [https://www.livecomsjournal.org/about](https://www.livecomsjournal.org/about)):
>The Living Journal of C…