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2017-2 Schrodinger Python API
Package schrodinger :: Package application :: Package desmond :: Module rest_inp
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Module rest_inp

It prepares or runs a REST MD job.

Copyright Schrodinger, LLC. All rights reserved.

Classes [hide private]
  RestInput
Functions [hide private]
tuple
get_rest_input(model, jobname, host, **kwargs)
Function to prepare rest input.
tuple
add_rest_region(model, **kwargs)
Function to add rest region.
 
get_rest_region(model)
Variables [hide private]
  __doc__ = ...
  EXCHANGE_PROBABILITY = 0.3
  REST_MARKER = 'i_rest_hotregion'
  __package__ = 'schrodinger.application.desmond'
Function Details [hide private]

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
Returns: tuple
A tuple composed of (structure, msj, command)

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
Returns: tuple
A tuple composed of (structure, msj) msj only has "replica_exchange" stage

Variables Details [hide private]

__doc__

Value:
"""

It prepares or runs a REST MD job.

Copyright Schrodinger, LLC. All rights reserved.

"""

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2017-2 Schrodinger Python API
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