Module mapper_msj_generator

Classes

[hide private]

MapperMsjGenerator

CovalentMsjGenerator
No support for GraphDB yet

ProteinMapperMsjGenerator

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 = ...

COVALENT_HEAD = """tas...

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
...

COVALENT_HEAD

Value:

"""task {
  set_family = {
     desmond = {
        checkpt = {
           write_last_step = false
        }
     }
  }
...