autosolvate.generatetrajs.writeQMMMTemplate

autosolvate.generatetrajs.writeQMMMTemplate(spinmult=1, charge=0, functional='b3lyp')[source]

Write Terachem file-based interface to Amber

Parameters:

  • spinmult (float, default: 1) – spin multiplicity of solvated system

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

Returns:

Result stored as tc_job.tpl

Return type:

None