namdtools.core.core.NAMD

class namdtools.core.core.NAMD(configuration_path=None, log_path=None, executable=None, wait=True)[source]

Controls NAMD with Python.

Methods:

__init__(configuration_path=None, log_path=None, executable=None, wait=True)[source]

Initialize the NAMD runner.

Parameters:
  • configuration_path (str) – (Optional) Path to NAMD configuration.

  • log_path (str) – (Optional) Path to log file.

  • executable (str or list) – (Optional) NAMD executable for command line. This will be built if not provided.

  • wait (bool) – Should we wait for the NAMD job to finish? Or should it run in the background? (Default: True)

property configuration_path

Get the NAMD configuration path.

Returns:

NAMD configuration path.

Return type:

str

property executable

Get the NAMD executable with options.

Returns:

NAMD executable with options.

Return type:

str or list

property log_path

Logfile

poll()[source]

Check if NAMD is still running.

Returns:

None if NAMD is running, return code if simulations are finished.

Return type:

None or intb

start()[source]

Start NAMD simulation.