.. _config_ref namd:

``namd``
========

These are specifications for NAMD3, including default input configuration parameters for various classes of simulations.

Single-valued attributes:

  * ``namd-version``: version of NAMD to run (default: 3)

  * ``processor-type``: Deprecated and ignored: GPU mode is now auto-detected by comparing paths.namd3 and paths.namd3gpu. This entry is accepted for backward compatibility but has no effect. (default: cpu)

  * ``ncpus``: number of processing elements (PEs) for NAMD; 0 means auto-detect from SLURM environment or local CPU count (default: 0)



Container-like attributes:

.. toctree::
   :maxdepth: 1

   namd/gpu-resident
   namd/deprecated3
   namd/generic
   namd/vacuum
   namd/solvated
   namd/thermostat
   namd/barostat
   namd/membrane
   namd/harmonic


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