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Hi,
I did a MD simulation of Goldnano particle and I need to calculate the electrostatic potential of each component by distance from the center of GNP. I don't know if it is possible with APBS or …
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### Overview
PMIx includes an API (`PMIx_Allocation_request`) that allows one to request scheduling operations. This RFC initiates a discussion on how best to describe the resources involved in the…
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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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The authors present an implementation for a numerical solver specifically design to tackle continuum electrostatics models. Specifically, the authors present a solver for the Poisson-Boltzmann equatio…
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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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**Submitting author:** @yqshao (Yunqi Shao)
**Repository:** https://github.com/Teoroo-CMC/PiNNAcLe
**Branch with paper.md** (empty if default branch): joss-paper
**Version:** v0.1.0
**Editor:** Pendin…
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Download from: https://github.com/cp2k/cp2k/releases/
Request is initially for Young and for CPU and GPU versions.
The latest CP2K needs a more recent version of OpenMPI than we currently have -…
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Comment below with questions or thoughts about the reading for [this week's workshop](https://github.com/uchicago-computation-workshop/Winter2020/tree/master/01-09_Boudourides).
Please make your co…
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Hi
I am new user to pyPRISM and integral equation theory. thus my question may look simple, sorry about that in advance.
I have the following questions.
1-I would like to assign an atom to each sit…
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Major list update 2023-11.
Previous major updates in issues #94.
For the procedure, reusing the **Major List Update How-To** from issue #94 comments.
Subtasks.
- [X] close issues by Enrico…