container.yaml

docker: nvcr.io/hpc/namd
url: https://ngc.nvidia.com/catalog/containers/hpc:lammps/tags
maintainer: '@vsoch'
description: NAMD is a parallel molecular dynamics code designed for high-performance
  simulation of large biomolecular systems. NAMD uses the popular molecular graphics
  program VMD for simulation setup and trajectory analysis, but is also file-comp
  atible with AMBER, CHARMM, and X-PLOR.
latest:
  sha256-cd62d5f2a47a16b6a8d0b3fb735b0a33d0c8b2fa89da950bfcf29bd187b11176.sig: sha256:554fa1c05c0f4d13df6202a256c9d761ef27218e34173d965c6fd71b92e1eaea
tags:
  3.0-alpha3-singlenode: sha256:9db0e23f0f53dd200568cc57f3618971378173555d30d3158ec41c6df8aee15e
  3.0-alpha3-singlenode-arm64: sha256:3743f24e1bd353296adef6c14127ae418716ef686f75c790d497f90150785d39
  3.0-alpha3-singlenode-x86_64: sha256:040e38a36f467f6a2e61dd343f480e4c7c7a571b6072607922851214070a627e
  3.0-alpha9-singlenode: sha256:05e7c1eeb167b9d4250f6d75aab5e1d23597b922cf9aed4eaadfd3c24068287d
  3.0-alpha11: sha256:f0bbd27b2a5d28f2e39418c6b2b5cad8f7895dad51d8bb040442a3776431b128
  sha256-cd62d5f2a47a16b6a8d0b3fb735b0a33d0c8b2fa89da950bfcf29bd187b11176.sig: sha256:554fa1c05c0f4d13df6202a256c9d761ef27218e34173d965c6fd71b92e1eaea
filter:
- ^((?!arm).)*$
aliases:
  charmrun: /usr/local/bin/charmrun
  flipbinpdb: /usr/local/bin/flipbinpdb
  flipdcd: /usr/local/bin/flipdcd
  namd3: /usr/local/bin/namd3
  psfgen: /usr/local/bin/psfgen
  sortreplicas: /usr/local/bin/sortreplicas
  vmd: /usr/local/bin/vmd
features:
  gpu: true