autosolvate.generatetrajs.writeMMheatInput
- autosolvate.generatetrajs.writeMMheatInput(temperature=300, stepsmmheat=10000, freeze_solute=False)[source]
Write Amber MM heating input file
- Parameters:
temperature (float, Optional, default: 300) – temperature to heat to
stepsmmheat (int, Optional, default: 10000) – MM steps for heating.
- Returns:
Result stored as mmheat.in
- Return type:
None