The official NAMD docker image.
Maintained by: openEuler CloudNative SIG.
Where to get help: openEuler CloudNative SIG, openEuler.
Current NAMD docker images are built on the openEuler. This repository is free to use and exempted from per-user rate limits.
NAMD is a parallel, object-oriented molecular dynamics code designed for high-performance simulation of large biomolecular systems. Simulation preparation and analysis is integrated into the visualization package VMD. Visit the NAMD website for complete information and documentation.
The tag of each namd
docker image is consist of the version of namd
and the version of basic image. The details are as follows
Tag | Currently | Architectures |
---|---|---|
3.0.1-oe2403sp2 | NAMD 3.0.1 on openEuler 24.03-LTS-SP2 | amd64, arm64 |
In this usage, users can select the corresponding {Tag}
based on their requirements.
Pull the openeuler/namd
image from docker
docker pull openeuler/namd:{Tag}
Run with an interactive shell
You can also start the container with an interactive shell to use NAMD.
docker run -it --rm openeuler/namd:{Tag} bash
Single Process Execution
cd /opt/namd/Linux-ARM64-g++
/namd3 src/alanin
This will:
Parallel Execution Using Charm++
cd /opt/namd/Linux-ARM64-g++
./charmrun ++local +p2 ./namd3 src/alanin
This will:
+p2
)++local
) on the same machineIf you have any questions or want to use some special features, please submit an issue or a pull request on openeuler-docker-images.
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