-
### Name
Josh Vita
### Email
vita1@llnl.gov
### Dataset name
Pb_Te_2023
### Authors
Zhanpeng Gong, Jefferson Zhe Liu, Xiangdong Ding, Jun Sun, Junkai Deng
### Links
* Paper: https://journals.…
jvita updated
1 month ago
-
@JIMonroe - in your section you cite some specific notes from Scott Shell; can you give the URL of the ones you are referencing? Scott has given us permission to migrate these to GitHub, and I was goi…
-
I have a Docker container which contains Packmol and when I attempt to use it, Packmol boots me out with a SIGILL error.
To reproduce:
I have uploaded the image to https://hub.docker.com/r/alexhr…
-
In this issue, [comment with `@njzjz-bot `](https://github.com/njzjz/wenxian/issues/23#issuecomment-2121998880):
```
@njzjz-bot 2312.15492
```
[The GitHub Actions will reply](https://github.co…
njzjz updated
2 months ago
-
Hi,Mike! I have a question want to require you. If I want to repeat your outcome,whether should I modify the Examples' .in and .data file.Can I just put the .in and .data files into lammps and run th…
-
@doi:10.1021/bi501056h
> We have employed molecular dynamics (MD)
simulation to investigate, with atomic details, the structural dynamics
and energetics of three major ATPase states (ADP, APO, and …
-
+ Buat peta topik riset bidang yang akan ditekuni dan sebaiknya lebih dari tiga sehingga dapat dicari irisannya.
+ Gunakan fitur [Mindmap dari Mermaid](https://mermaid.js.org/syntax/mindmap.html) unt…
-
I've tried this on two different systems (cluster and desktop) now. I'm finding that Yank hangs when creating the _second_ cached context object. Have you seen anything like this before?
```
[kyleb…
-
## 🚀 Feature
Use of custom distance function while calculating k nearest neighbour.
NOTE: Please look at the existing list of Issues tagged with the label ['enhancement`](https://github.com…
-
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…