sqm/in format

sqm/in format#

Aliases#

sqm/in

Implementation: SQMINFormat

Overview#

AmberTools SQM input for semiempirical calculations.

AmberTools provides the SQM module for semiempirical QM calculations.

This write-only format serializes one nonperiodic System frame with its charge, multiplicity, semiempirical method, and minimization-cycle limit. Setting maxcyc=0 requests a single-point calculation; positive values request geometry minimization.

Quick examples#

The examples use the preferred alias sqm/in; any alias listed above is equivalent.

import dpdata

# Load or construct the system to write
system = dpdata.System("input_file")

# Write geometry-only data
system.to("sqm/in", "output_path")

Conversions#

Convert from System to this format#

dpdata.System.to(fmt: Literal['sqm/in'], fname=None, frame_idx=0, **kwargs)

dpdata.System.to_sqm_in(fname=None, frame_idx=0, **kwargs)

Generate input files for semi-emperical calculation in sqm software.

Parameters:

fnamestr: output file name
frame_idxint, default=0: index of frame to write
**kwargsdict: other parameters

Other Parameters:

**kwargsdict

valid parameters are:

qm_theorystr, default=dftb3: level of theory. Options includes AM1, RM1, MNDO, PM3-PDDG, MNDO-PDDG, PM3-CARB1, MNDO/d, AM1/d, PM6, DFTB2, DFTB3
chargeint, default=0: total charge in electron units
maxcycint, default=0: maximum number of minimization cycles to allow. 0 represents a single-point calculation
multint, default=1: multiplicity. Only 1 is allowed.

Convert from LabeledSystem to this format#

dpdata.LabeledSystem.to(fmt: Literal['sqm/in'], fname=None, frame_idx=0, **kwargs)

dpdata.LabeledSystem.to_sqm_in(fname=None, frame_idx=0, **kwargs)