.gitignore
LICENSE
README.md
setup.cfg
setup.py
.idea/vcs.xml
.idea/libraries/R_User_Library.xml
docs/logo.png
mispr/__init__.py
mispr.egg-info/PKG-INFO
mispr.egg-info/SOURCES.txt
mispr.egg-info/dependency_links.txt
mispr.egg-info/requires.txt
mispr.egg-info/top_level.txt
mispr/common/__init__.py
mispr/common/pubchem.py
mispr/gaussian/__init__.py
mispr/gaussian/database.py
mispr/gaussian/defaults.py
mispr/gaussian/data/h_pot.bib
mispr/gaussian/data/li_pot.bib
mispr/gaussian/data/mg_pot.bib
mispr/gaussian/firetasks/__init__.py
mispr/gaussian/firetasks/geo_transformation.py
mispr/gaussian/firetasks/parse_outputs.py
mispr/gaussian/firetasks/run_calc.py
mispr/gaussian/firetasks/write_inputs.py
mispr/gaussian/fireworks/__init__.py
mispr/gaussian/fireworks/break_mol.py
mispr/gaussian/fireworks/core.py
mispr/gaussian/utilities/__init__.py
mispr/gaussian/utilities/db_utilities.py
mispr/gaussian/utilities/dbdoc.py
mispr/gaussian/utilities/files.py
mispr/gaussian/utilities/fw_utilities.py
mispr/gaussian/utilities/gout.py
mispr/gaussian/utilities/inputs.py
mispr/gaussian/utilities/metadata.py
mispr/gaussian/utilities/misc.py
mispr/gaussian/utilities/mol.py
mispr/gaussian/utilities/rdkit.py
mispr/gaussian/workflows/__init__.py
mispr/gaussian/workflows/base/__init__.py
mispr/gaussian/workflows/base/bde.py
mispr/gaussian/workflows/base/binding_energy.py
mispr/gaussian/workflows/base/core.py
mispr/gaussian/workflows/base/esp.py
mispr/gaussian/workflows/base/ip_ea.py
mispr/gaussian/workflows/base/nmr.py
mispr/hybrid/__init__.py
mispr/hybrid/defaults.py
mispr/hybrid/firetasks/__init__.py
mispr/hybrid/firetasks/nmr_from_md.py
mispr/hybrid/workflows/__init__.py
mispr/hybrid/workflows/core.py
mispr/hybrid/workflows/nmr.py
mispr/lammps/__init__.py
mispr/lammps/database.py
mispr/lammps/defaults.py
mispr/lammps/data/masses.json
mispr/lammps/firetasks/__init__.py
mispr/lammps/firetasks/parse_outputs.py
mispr/lammps/firetasks/run.py
mispr/lammps/firetasks/write_inputs.py
mispr/lammps/fireworks/__init__.py
mispr/lammps/fireworks/core.py
mispr/lammps/templates/emin_gaff
mispr/lammps/templates/emin_general
mispr/lammps/templates/gaff_tleap
mispr/lammps/templates/npt
mispr/lammps/templates/nvt
mispr/lammps/tests/__init__.py
mispr/lammps/tests/antechamber.py
mispr/lammps/tests/base_test.py
mispr/lammps/tests/control.py
mispr/lammps/tests/custom_data_workflow.py
mispr/lammps/tests/data.py
mispr/lammps/tests/electrolyte_wf.py
mispr/lammps/tests/esp_to_ff_dict_custom.py
mispr/lammps/tests/esp_to_ff_dict_function.py
mispr/lammps/tests/liquid_wf_local.py
mispr/lammps/tests/parmchk.py
mispr/lammps/tests/prmtop.py
mispr/lammps/tests/run_lammps.py
mispr/lammps/tests/tleap.py
mispr/lammps/tests/database/delete_data.py
mispr/lammps/tests/database/first_connection.py
mispr/lammps/tests/database/insert_one.py
mispr/lammps/tests/database/operators-compound_queries.py
mispr/lammps/tests/database/query_data.py
mispr/lammps/tests/database/read_data.py
mispr/lammps/tests/database/update_data.py
mispr/lammps/tests/test_files/Na.pdb
mispr/lammps/tests/test_files/SPC_E.pdb
mispr/lammps/tests/test_files/dhps.esp
mispr/lammps/tests/test_files/dhps.frcmod
mispr/lammps/tests/test_files/dhps.inpcrd
mispr/lammps/tests/test_files/dhps.mol2
mispr/lammps/tests/test_files/dhps.out
mispr/lammps/tests/test_files/dhps.prmtop
mispr/lammps/tests/test_files/leap.log
mispr/lammps/tests/test_files/oh.esp
mispr/lammps/tests/test_files/oh.out
mispr/lammps/tests/test_files/tleap.in
mispr/lammps/tests/test_files/analysis/complex.data
mispr/lammps/tests/test_files/analysis/d__diff.txt
mispr/lammps/tests/test_files/analysis/diffusion.csv
mispr/lammps/tests/test_files/analysis/in.emin_complex.lammpsin
mispr/lammps/tests/test_files/analysis/n__diff.txt
mispr/lammps/tests/test_files/analysis/o__diff.txt
mispr/lammps/tests/test_files/analysis/rdf.csv
mispr/lammps/tests/test_files/analysis/w__diff.txt
mispr/lammps/tests/test_files/antechamber/dhps.esp
mispr/lammps/tests/test_files/control/case_1.lammpsin
mispr/lammps/tests/test_files/control/case_2.lammpsin
mispr/lammps/tests/test_files/control/case_2_npt.lammpsin
mispr/lammps/tests/test_files/control/case_2_npt_group_list.lammpsin
mispr/lammps/tests/test_files/control/case_3.lammpsin
mispr/lammps/tests/test_files/data/H2O2.prmtop
mispr/lammps/tests/test_files/data/H5C12SN2O5.prmtop
mispr/lammps/tests/test_files/data/Na.pdb
mispr/lammps/tests/test_files/data/SPC_E.pdb
mispr/lammps/tests/test_files/data/complex.data
mispr/lammps/tests/test_files/data/complex_from_concentration.data
mispr/lammps/tests/test_files/data/dhps.out
mispr/lammps/tests/test_files/data/oh.out
mispr/lammps/tests/test_files/data/packed.xyz
mispr/lammps/tests/test_files/data/H5C12SN2O5/ff.json
mispr/lammps/tests/test_files/data/H5C12SN2O5/leap.log
mispr/lammps/tests/test_files/data/H5C12SN2O5/tleap.in
mispr/lammps/tests/test_files/data/custom_workflow/ANTECHAMBER.ESP
mispr/lammps/tests/test_files/data/custom_workflow/ANTECHAMBER_AC.AC
mispr/lammps/tests/test_files/data/custom_workflow/ANTECHAMBER_AC.AC0
mispr/lammps/tests/test_files/data/custom_workflow/ANTECHAMBER_BOND_TYPE.AC
mispr/lammps/tests/test_files/data/custom_workflow/ANTECHAMBER_BOND_TYPE.AC0
mispr/lammps/tests/test_files/data/custom_workflow/ANTECHAMBER_RESP.AC
mispr/lammps/tests/test_files/data/custom_workflow/ANTECHAMBER_RESP1.IN
mispr/lammps/tests/test_files/data/custom_workflow/ANTECHAMBER_RESP1.OUT
mispr/lammps/tests/test_files/data/custom_workflow/ANTECHAMBER_RESP2.IN
mispr/lammps/tests/test_files/data/custom_workflow/ANTECHAMBER_RESP2.OUT
mispr/lammps/tests/test_files/data/custom_workflow/ATOMTYPE.INF
mispr/lammps/tests/test_files/data/custom_workflow/H2O2.frcmod
mispr/lammps/tests/test_files/data/custom_workflow/H2O2.inpcrd
mispr/lammps/tests/test_files/data/custom_workflow/H2O2.mol2
mispr/lammps/tests/test_files/data/custom_workflow/H2O2.prmtop
mispr/lammps/tests/test_files/data/custom_workflow/H5C12SN2O5.frcmod
mispr/lammps/tests/test_files/data/custom_workflow/H5C12SN2O5.inpcrd
mispr/lammps/tests/test_files/data/custom_workflow/H5C12SN2O5.mol2
mispr/lammps/tests/test_files/data/custom_workflow/H5C12SN2O5.prmtop
mispr/lammps/tests/test_files/data/custom_workflow/Na.pdb
mispr/lammps/tests/test_files/data/custom_workflow/SPC_E.pdb
mispr/lammps/tests/test_files/data/custom_workflow/dhps.esp
mispr/lammps/tests/test_files/data/custom_workflow/dhps.out
mispr/lammps/tests/test_files/data/custom_workflow/esout
mispr/lammps/tests/test_files/data/custom_workflow/leap.log
mispr/lammps/tests/test_files/data/custom_workflow/oh.esp
mispr/lammps/tests/test_files/data/custom_workflow/oh.out
mispr/lammps/tests/test_files/data/custom_workflow/packed.xyz
mispr/lammps/tests/test_files/data/custom_workflow/punch
mispr/lammps/tests/test_files/data/custom_workflow/qout
mispr/lammps/tests/test_files/data/custom_workflow/tleap.in
mispr/lammps/tests/test_files/data/emin/complex.lammpsin
mispr/lammps/tests/test_files/data/emin/run_file.json
mispr/lammps/tests/test_files/data/melt/complex.lammpsin
mispr/lammps/tests/test_files/data/melt/run_file.json
mispr/lammps/tests/test_files/data/npt/complex.lammpsin
mispr/lammps/tests/test_files/data/npt/run_file.json
mispr/lammps/tests/test_files/data/nvt_0-20/complex.lammpsin
mispr/lammps/tests/test_files/data/nvt_0-20/run_file.json
mispr/lammps/tests/test_files/data/nvt_20-40/complex.lammpsin
mispr/lammps/tests/test_files/data/nvt_20-40/run_file.json
mispr/lammps/tests/test_files/data/quench/complex.lammpsin
mispr/lammps/tests/test_files/data/quench/run_file.json
mispr/lammps/tests/test_files/esp_to_data/Na.pdb
mispr/lammps/tests/test_files/esp_to_data/SPC_E.pdb
mispr/lammps/tests/test_files/esp_to_data/complex_from_concentration.data
mispr/lammps/tests/test_files/esp_to_data/dhps.esp
mispr/lammps/tests/test_files/esp_to_data/dhps.out
mispr/lammps/tests/test_files/esp_to_data/oh.esp
mispr/lammps/tests/test_files/esp_to_data/oh.out
mispr/lammps/tests/test_files/esp_to_data/H2O2/H2O2.frcmod
mispr/lammps/tests/test_files/esp_to_data/H2O2/H2O2.inpcrd
mispr/lammps/tests/test_files/esp_to_data/H2O2/H2O2.mol2
mispr/lammps/tests/test_files/esp_to_data/H2O2/H2O2.prmtop
mispr/lammps/tests/test_files/esp_to_data/H2O2/oh.esp
mispr/lammps/tests/test_files/esp_to_data/H2O2/tleap.in
mispr/lammps/tests/test_files/esp_to_data/H5C12SN2O5/H5C12SN2O5.frcmod
mispr/lammps/tests/test_files/esp_to_data/H5C12SN2O5/H5C12SN2O5.inpcrd
mispr/lammps/tests/test_files/esp_to_data/H5C12SN2O5/H5C12SN2O5.mol2
mispr/lammps/tests/test_files/esp_to_data/H5C12SN2O5/H5C12SN2O5.prmtop
mispr/lammps/tests/test_files/esp_to_data/H5C12SN2O5/dhps.esp
mispr/lammps/tests/test_files/esp_to_data/H5C12SN2O5/tleap.in
mispr/lammps/tests/test_files/liquid_workflow/Na.pdb
mispr/lammps/tests/test_files/liquid_workflow/SPC_E.pdb
mispr/lammps/tests/test_files/liquid_workflow/dhps.esp
mispr/lammps/tests/test_files/liquid_workflow/dhps.out
mispr/lammps/tests/test_files/liquid_workflow/oh.esp
mispr/lammps/tests/test_files/liquid_workflow/oh.out
mispr/lammps/tests/test_files/parmchk/dhps.frcmod
mispr/lammps/tests/test_files/parmchk/dhps.mol2
mispr/lammps/tests/test_files/prmtop/Na.pdb
mispr/lammps/tests/test_files/prmtop/SPC_E.pdb
mispr/lammps/tests/test_files/prmtop/dhps.out
mispr/lammps/tests/test_files/prmtop/dhps.prmtop
mispr/lammps/tests/test_files/run_lammps/test.lammpsin
mispr/lammps/tests/test_files/run_lammps/test_npt.lammpsin
mispr/lammps/tests/test_files/tleap/dhps.frcmod
mispr/lammps/tests/test_files/tleap/dhps.inpcrd
mispr/lammps/tests/test_files/tleap/dhps.mol2
mispr/lammps/tests/test_files/tleap/dhps.prmtop
mispr/lammps/tests/test_files/tleap/tleap.in
mispr/lammps/utilities/__init__.py
mispr/lammps/utilities/opls.py
mispr/lammps/utilities/utilities.py
mispr/lammps/workflows/__init__.py
mispr/lammps/workflows/base.py