schrodinger.application.desmond.rest_inp module¶
It prepares or runs a REST MD job.
Copyright Schrodinger, LLC. All rights reserved.
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schrodinger.application.desmond.rest_inp.
get_rest_input
(model, jobname, host, **kwargs)¶ 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)
- structure (
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schrodinger.application.desmond.rest_inp.
add_rest_region
(model, **kwargs)¶ 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
- structure (
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schrodinger.application.desmond.rest_inp.
get_rest_region
(model)¶
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class
schrodinger.application.desmond.rest_inp.
RestInput
(model, **kwargs)¶ Bases:
object
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__init__
(model, **kwargs)¶ Initialize self. See help(type(self)) for accurate signature.
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update
(**kwargs)¶ updates states of options
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prepare_structure
()¶ Set hot region
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prepare_msj
()¶ Prepare multisim file
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prepare_command
(jobname, host, msj_fname, mae_fname)¶ Prepare command line
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write
(jobname, host)¶ writes msj and mae files
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run
(jobname, host)¶ Run MD REST Job
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