Package schrodinger :: Package application :: Package desmond :: Module fep_scholar_msj_generator

Module fep_scholar_msj_generator

Classes

FEPScholarMsjGenerator
This class generates master msj file that manages both solvent and complex legs of the FEP simulation.

Variables

[hide private]

MMSHARE_DIR = '/scr/buildbot/savedbuilds/NB/2016-3/build-133/m...

DESMOND_DATA_DIR = '/scr/buildbot/savedbuilds/NB/2016-3/build-...

ENSEMBLE = {'NPT': 'desmond_npt_fep.msj', 'NVT': 'desmond_nvt_...

MSJ_SOLVENT_TEMPLATE = '\nextern {\n command = "\nimport os\...

__package__ = 'schrodinger.application.desmond'

Variables Details

[hide private]

MMSHARE_DIR

Value:

'/scr/buildbot/savedbuilds/NB/2016-3/build-133/mmshare-v3.5'

DESMOND_DATA_DIR

Value:

'/scr/buildbot/savedbuilds/NB/2016-3/build-133/mmshare-v3.5/data/desmo
nd'

ENSEMBLE

Value:

{'NPT': 'desmond_npt_fep.msj', 'NVT': 'desmond_nvt_fep.msj'}

MSJ_SOLVENT_TEMPLATE

Value:

'''
extern {
   command = "
import os
import copy
import schrodinger.application.desmond.cmj   as cmj
import schrodinger.application.desmond.struc as struc
import schrodinger.application.desmond.util  as util
...