Package schrodinger :: Package application :: Package matsci :: Module desmondutils

Module desmondutils

Utilities for working with Desmond.

Functions

(str, str)

write_builder_input(struct, out_name, forcefield, rezero_system=True)
Write input for the Desmond System Builder

str or None

run_system_builder(struct, output_basename, forcefield, custom_dir=None, rezero_system=True)
Run the Desmond multisim system builder

Variables

__doc__ = ...

DESMOND_TYPE_PROP = 's_ffio_ct_type'

COMMAND_TEXT = '\ntask { task = "desmond:auto" }\nassign_force...

__package__ = 'schrodinger.application.matsci'

Function Details

Write input for the Desmond System Builder

Parameters:

struct (schrodinger.structure.Structure) - The structure to run the system builder on
out_name (str) - The base name for the output files
forcefield (str) - The forcefield to use
rezero_system (bool) - Whether to move the center of mass to the origin

Returns: (str, str)

The names of the .msj and .mae files that were created

Run the Desmond multisim system builder

Parameters:

struct (schrodinger.structure.Structure) - The structure to run the system builder on
output_basename (str) - The base name of the output file
forcefield (str) - The name of the force field to use
custom_dir (str) - The path to the custom forcefield directory if one is to be used.
rezero_system (bool) - Whether to move the center of mass to the origin

Returns: str or None

The name of the resulting .cms file, or None if the file was not produced successfully

Variables Details

Value:

"""
Utilities for working with Desmond.

Copyright Schrodinger, LLC. All rights reserved.
"""

Value:

'''
task { task = "desmond:auto" }
assign_forcefield { compress = "" }
'''