autosolvate.generatetrajs.writeMMNPTInput

autosolvate.generatetrajs.writeMMNPTInput(temperature=300, pressure=1, stepsmmnpt=300000, freeze_solute=False)[source]

Write Amber MM NPT input file

Parameters:

  • temperature (float, Optional, default: 300) – temperature in Kelvin

  • pressure (float, Optional, default: 1) – pressure in bar

  • stepsmmnpt (int, Optional, default: 10000) – MM NPT steps

Returns:

Result stored as mmnpt.in

Return type:

None