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UIUC
NAMD
Container
UIUC
NAMD

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.

LayerLabelCreated
sha256:bc0f9547f0671eb0a14c34446704dacc88b401b971f5db6f62228e30226f98eaRUN
cd tmp &&
  tar --no-same-owner -xf /tmp/NAMD_3.0alpha3_Linux-ARM64-multicore-CUDA-SingleNode.tar.gz &&
  mkdir -p /usr/local/bin &&
  cd NAMD_3* &&
  cp namd3 charmrun flipbinpdb flipdcd psfgen sortreplicas /usr/local/bin &&
  cd ../.. &&
  rm -rf /tmp/NAMD_3*
06/25/2020 8:56 PM UTC
sha256:06f438b790cb60236f916ae246e6fb016038dfed1d72c2448937f5f366703ac0COPY
file:cf79743962ed4a26990d89d741105a5a330e57aafe1640cb31ed3645b99c8370 in /tmp/
06/25/2020 8:56 PM UTC
sha256:ffd302068e8681a7afc6638c5c5fbcdef985dd2e22396619c6dde9d30cf719a5RUN
export LD_LIBRARY_PATH=/usr/local/lib/vmd:$LD_LIBRARY_PATH &&
  ldconfig
06/25/2020 8:56 PM UTC
sha256:8f41b17d024de5f2ee50dafbc7cc0e8d79977c32df3ebef1c44708f120284b9dRUN
cd tmp &&
  tar --no-same-owner -xf vmd-1.9.4a44.bin.LINUXARM64.egl.tar.gz &&
  cd vmd-1.9.4a44 &&
  ./configure &&
  cd src &&
  make install &&
  cd ../.. &&
  rm -rf /tmp/vmd-1.9.4*
06/25/2020 8:56 PM UTC
sha256:4b0ecffd0a901f0f4d14439264790115ab84e6bc91a2c8df32790429bc1d5f1fCOPY
file:9dd0b8eb74b8b1fa37e1d44b6fc4ae7cd817bf9842c649d142667cdfa12e7f5f in /tmp/
06/25/2020 8:56 PM UTC
sha256:53c0d1686fd173ea2e446622f903529b9d4bddce8d58feb8191172a22ce35421RUN
rm -f /usr/share/glvnd/egl_vendor.d/50_mesa.json
06/25/2020 8:56 PM UTC
sha256:a98e6a32edf804393471cf0647ed8ae534d9c3f0c3cc2e9d3ee3654bcef52d9cRUN
apt-get update &&
  apt-get install -y --no-install-recommends vim make csh wget &&
  rm -rf /var/lib/apt/lists/*
06/25/2020 8:56 PM UTC
sha256:b95467d489847bf220237a6ce9d5bc550043167b565b347f96b60959ab916b50RUN
ldconfig
06/25/2020 8:55 PM UTC
sha256:4a319ebef75dc55f7f54f5d457a624954d6262eb8421ad3ba0cd3f3ce298c1c2COPY
file:7f099b83994b42206e25be3e2fbcdc426ad3ab9c1a1081825740f5566d02557d in /usr/share/glvnd/egl_vendor.d/
06/25/2020 8:55 PM UTC
sha256:15e0a7c8366be08d50a1e9641d411e937aef34ff054dc7b923fa9966d705e729RUN
apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends freeglut3 libegl1 libgl1 libglvnd0 libopengl0 &&
  rm -rf /var/lib/apt/lists/*
06/25/2020 8:55 PM UTC