schrodinger.application.desmond.rest_inp module

It prepares or runs a REST MD job.

Copyright Schrodinger, LLC. All rights reserved.

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.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_region(model)

class schrodinger.application.desmond.rest_inp.RestInput(model, **kwargs)

Bases: object

__init__(model, **kwargs)

update(**kwargs)

updates states of options

prepare_structure()

Set hot region

prepare_msj()

Prepare multisim file

prepare_command(jobname, host, msj_fname, mae_fname)

Prepare command line

write(jobname, host)

writes msj and mae files

run(jobname, host)

Run MD REST Job