autosolvate.generatetrajs.writeMMheatInput

autosolvate.generatetrajs.writeMMheatInput(temperature=300, stepsmmheat=10000)[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