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)[source]¶ Function to prepare rest input.
- Parameters
structure (
Structure
orcms.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)[source]¶ Function to add rest region.
- Parameters
structure (
Structure
orcms.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