autosolvate.generatetrajs.writeQMMMInput

autosolvate.generatetrajs.writeQMMMInput(temperature=300, charge=0, stepsqmmm=250, infilename='qmmmheat.in', nve=False)[source]

Write QMMM heating or NPT trajectory input file

Parameters:

  • temperature (float, Optional, default: 300) – temperature to heat to

  • charge (int, Optional, default: 0) – Total charge of system

  • stepsqmmm (int, Optional, default: 250) – QMMM steps

  • infilename (str, Optional, default: ‘qmmmheat.in’) – Filename to save Amber input file

  • nve (bool, Optional, default: False) – Set True if running nve

Returns:

Result stored in infilename

Return type:

None