.. _config_ref tasks terminate package namd:

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

Parameters for a NAMD configuration script to be included in the package tarball

Single-valued attributes:

  * ``ensemble``: Name of ensemble to run in; note that NPT can only be performed on a solvated system (default: NVT)

  * ``firsttimestep``: First timestep number for the run (used in the 'run' command) (default: 0)

  * ``minimize``: Number of minimization steps; ignored if ensemble is not 'minimize' (used with the 'minimize' command) (default: 1000)

  * ``nsteps``: Number of MD time steps; ingored if ensemble is 'minimize' (used with the 'run' command) (default: 2000)

  * ``outputenergies``: number of time steps between energy output to log file (default: 1000)

  * ``dcdfreq``: number of time steps between configuration output to DCD file (default: 1000)

  * ``xstfreq``: number of time steps between cell size output to DCD file (default: 1000)

  * ``temperature``: Temperature (K) for NVT or NPT (default: 300)

  * ``pressure``: Pressure (bar) for NPT; note that NPT can only be performed on a solvated system (default: 1)

  * ``other_parameters``: key:value pairs for other namd2 configuration file statements



Container-like attribute:

.. toctree::
   :maxdepth: 1

   namd/addl_paramfiles


Subattribute:

.. toctree::
   :maxdepth: 1

   namd/constraints


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