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 = os.path.dirname(os.path.dirname(os.environ ["MMS...

DESMOND_DATA_DIR = os.path.join(MMSHARE_DIR, "data", "desmond")

ENSEMBLE = {'NVT': "desmond_nvt_fep.msj", 'NPT': "desmond_npt_...

MSJ_SOLVENT_TEMPLATE = ...

Variables Details

[hide private]

MMSHARE_DIR

Value:

os.path.dirname(os.path.dirname(os.environ ["MMSHARE_EXEC"]))

ENSEMBLE

Value:

{'NVT': "desmond_nvt_fep.msj", 'NPT': "desmond_npt_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
...