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Dear developers,
I am new to the CG model simulation. I was using all atom MD simulation with Desmond. Currently, I would like to study the process of endosome escape, but all atom simulation is to…
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Here is a set of benchmarks using A100, V100, and T4 GPUs from AWS, and including results for 1, 2, 4 and 8 GPUs:
https://gist.github.com/aizvorski/d506677cee5282ba696872ab8f225329
This is using…
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When installing DFTB+ 22.2 with conda via `conda install -c conda-forge dftbplus`, I get the following when I try to run an xTB calculation. What is the recommended way for building DFTB+ via Conda wi…
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**Submitting author:** @ajmedford (Andrew Medford)
**Repository:** https://github.com/ulissigroup/amptorch
**Branch with paper.md** (empty if default branch): master
**Version:** v1.0
**Editor:** @dhh…
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The output that comes out of GROMACS or LAMMPS (or CHARMM/AMBER) is going to be
* trajectory file (a time series of coordinates)
* observables files, where observables are things like energy, volu…
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**Submitting author:** @markus1978 (Markus Scheidgen)
**Repository:** https://github.com/nomad-coe/nomad
**Branch with paper.md** (empty if default branch): paper
**Version:** v1.2.1
**Editor:** @zhub…
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**Submitting author:** @lan496 (Kohei Shinohara)
**Repository:** https://github.com/spglib/spgrep
**Branch with paper.md** (empty if default branch):
**Version:** v0.3.4
**Editor:** @drvinceknight
**…
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**Submitting author:** @rohskopf (Andrew Rohskopf)
**Repository:** https://github.com/FitSNAP/FitSNAP
**Branch with paper.md** (empty if default branch):
**Version:** 3
**Editor:** @jmschrei
**Review…
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### 路由地址
```routes
/acs/journal/:id
```
### 完整路由地址
```fullroutes
acs/journal/accacs
acs/journal/jacsat
```
### 相关文档
https://docs.rsshub.app/zh/routes/journal#american-chemistry…