schrodinger.application.desmond.rest_inp module

It prepares or runs a REST MD job.

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.application.desmond.rest_inp.RestInput(model, **kwargs)
prepare_command(jobname, host, msj_fname, mae_fname)

Prepare command line

prepare_msj()

Prepare multisim file

prepare_structure()

Set hot region

run(jobname, host)

Run MD REST Job

update(**kwargs)

updates states of options

write(jobname, host)

writes msj and mae files

schrodinger.application.desmond.rest_inp.add_rest_region(model, **kwargs)

Function to add rest region.

Parameters:
  • structure (Structure or cms.Cms) – Structure to apply rest hot region.
  • kwargs (dict) – dictionary to set options
Return type:

tuple
Returns:

A tuple composed of (structure, msj) msj only has “replica_exchange” stage
schrodinger.application.desmond.rest_inp.get_rest_input(model, jobname, host, **kwargs)

Function to prepare rest input.

Parameters:
  • structure (Structure or cms.Cms) – Structure to apply rest hot region.
  • jobname (str) – jobname
  • hostname (str) – hostname
  • kwargs (dict) – dictionary to set options
Return type:

tuple
Returns:

A tuple composed of (structure, msj, command)
schrodinger.application.desmond.rest_inp.get_rest_region(model)