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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
    sha256:853be72a8b6f6e6c9af490c7c268cc88c1aebd78ff3dda455c42f93a7319b3cbRUN
    cd tmp &&
  tar --no-same-owner -xf /tmp/NAMD_3.0alpha3_Linux-x86_64-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 9:02 PM UTC
    sha256:f12ec9a014327b863dd548139072f190b52688d263145cf25f97ed312f4eb0f7COPY
    file:18fa4a91dada1cb2835933b0ee91bcf499663beea26d6b1e3713cfbc0a82922d in /tmp/
    		06/25/2020 9:02 PM UTC
    sha256:3b2e41690af7e7d8573a72fb2e26d9702c8de012a953757aa77815680a48543bRUN
    export LD_LIBRARY_PATH=/usr/local/lib/vmd:$LD_LIBRARY_PATH &&
  ldconfig
    		06/25/2020 9:02 PM UTC
    sha256:8281b4295a3c850918f93ec956053141ead10f73e2dfc0ce486c37f0b620e89cRUN
    cd tmp &&
  tar --no-same-owner -xf vmd-1.9.4a44.bin.LINUXAMD64.egl.tar.gz &&
  cd vmd-1.9.4a44 &&
  ./configure &&
  cd src &&
  make install &&
  cd ../.. &&
  rm -rf /tmp/vmd-1.9.4*
    		06/25/2020 9:02 PM UTC
    sha256:c14d6c10594ac2093b9a7123e8e2ac0bb81e0f96a64d83a900aeea12c423c0edCOPY
    file:f3581c85d2f85bcfff1a19497900f9be90796ca3de50fc5b98c42c21b50838ff in /tmp/
    		06/22/2020 6:09 AM UTC
    sha256:cd68072a708f49e71a3e8809f18ca328ec1e86d20b816ef6448f6fc05cb699d1RUN
    rm -f /usr/share/glvnd/egl_vendor.d/50_mesa.json
    		06/22/2020 6:08 AM UTC
    sha256:92756d9c6f0b3190a5de0c7419fe67be77a7a8f0ed03a8dda01a03a48d501d3bRUN
    apt-get update &&
  apt-get install -y --no-install-recommends vim make csh wget &&
  rm -rf /var/lib/apt/lists/*
    		06/22/2020 6:08 AM UTC
    sha256:5183ff28d2f73bd05ae6b8194deaf98144855ee6ff22829e8ed8fb969c834162RUN
    ldconfig
    		06/22/2020 6:08 AM UTC
    sha256:6a5eb855fa4c66394e08a8b52f88cb63537719652b789f0d40fb90e22cbc39dfCOPY
    file:7f099b83994b42206e25be3e2fbcdc426ad3ab9c1a1081825740f5566d02557d in /usr/share/glvnd/egl_vendor.d/
    		06/22/2020 6:08 AM UTC
    sha256:206d644c1789ee243cda9cdfcd960fb132de374f5a06de801fc616d14f7f5566RUN
    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/*
    		06/22/2020 6:08 AM UTC

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