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 (
Structureorcms.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 (
Structureorcms.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