LICENSE
README.md
pyproject.toml
setup.py
Xponge/__init__.py
Xponge/__main__.py
Xponge/build.py
Xponge/load.py
Xponge/process.py
Xponge/analysis/__init__.py
Xponge/analysis/md_analysis.py
Xponge/analysis/sasa.py
Xponge/analysis/wham.py
Xponge/assign/__init__.py
Xponge/assign/bond_order.py
Xponge/assign/gasteiger.py
Xponge/assign/phmodel.py
Xponge/assign/resp.py
Xponge/assign/resp_core.py
Xponge/assign/tpacm4/ATOMTYPE.dat
Xponge/assign/tpacm4/CHARGE.dat
Xponge/assign/tpacm4/__init__.py
Xponge/forcefield/__init__.py
Xponge/forcefield/amber/OL15.frcmod
Xponge/forcefield/amber/RNA.mol2
Xponge/forcefield/amber/RSFF2C.dat
Xponge/forcefield/amber/__init__.py
Xponge/forcefield/amber/_alternating.py
Xponge/forcefield/amber/atomic_ions.mol2
Xponge/forcefield/amber/bsc1.mol2
Xponge/forcefield/amber/bsc1.py
Xponge/forcefield/amber/ff14SB.frcmod
Xponge/forcefield/amber/ff14SB.mol2
Xponge/forcefield/amber/ff14sb.py
Xponge/forcefield/amber/ff19SB.frcmod
Xponge/forcefield/amber/ff19SB.mol2
Xponge/forcefield/amber/ff19sb.py
Xponge/forcefield/amber/gaff.dat
Xponge/forcefield/amber/gaff.py
Xponge/forcefield/amber/gaff2.dat
Xponge/forcefield/amber/gaff2.py
Xponge/forcefield/amber/ions1lm_126_spce.frcmod
Xponge/forcefield/amber/ions1lm_126_tip3p.frcmod
Xponge/forcefield/amber/ions1lm_126_tip4pew.frcmod
Xponge/forcefield/amber/ions234lm_126_spce.frcmod
Xponge/forcefield/amber/ions234lm_126_tip3p.frcmod
Xponge/forcefield/amber/ions234lm_126_tip4pew.frcmod
Xponge/forcefield/amber/ionsjc_spce.frcmod
Xponge/forcefield/amber/ionsjc_tip3p.frcmod
Xponge/forcefield/amber/ionsjc_tip4pew.frcmod
Xponge/forcefield/amber/lipid14.dat
Xponge/forcefield/amber/lipid14.mol2
Xponge/forcefield/amber/lipid14.py
Xponge/forcefield/amber/lipid17.dat
Xponge/forcefield/amber/lipid17.mol2
Xponge/forcefield/amber/lipid17.py
Xponge/forcefield/amber/ol15.mol2
Xponge/forcefield/amber/ol15.py
Xponge/forcefield/amber/ol3.py
Xponge/forcefield/amber/opc.mol2
Xponge/forcefield/amber/opc.py
Xponge/forcefield/amber/parm10.dat
Xponge/forcefield/amber/parm19.dat
Xponge/forcefield/amber/parmbsc1.frcmod
Xponge/forcefield/amber/rsff2c.py
Xponge/forcefield/amber/spce.mol2
Xponge/forcefield/amber/spce.py
Xponge/forcefield/amber/tip3p.mol2
Xponge/forcefield/amber/tip3p.py
Xponge/forcefield/amber/tip4p.py
Xponge/forcefield/amber/tip4pew.mol2
Xponge/forcefield/amber/tip4pew.py
Xponge/forcefield/amber/glycam_06j/GLYCAM_06j.dat
Xponge/forcefield/amber/glycam_06j/__init__.py
Xponge/forcefield/amber/glycam_06j/d_furanose.mol2
Xponge/forcefield/amber/glycam_06j/d_furanose.py
Xponge/forcefield/amber/glycam_06j/d_pyranose.mol2
Xponge/forcefield/amber/glycam_06j/d_pyranose.py
Xponge/forcefield/amber/glycam_06j/glycoprotein.mol2
Xponge/forcefield/amber/glycam_06j/glycoprotein.py
Xponge/forcefield/amber/glycam_06j/l_furanose.mol2
Xponge/forcefield/amber/glycam_06j/l_furanose.py
Xponge/forcefield/amber/glycam_06j/l_pyranose.mol2
Xponge/forcefield/amber/glycam_06j/l_pyranose.py
Xponge/forcefield/amber/glycam_06j/terminal.mol2
Xponge/forcefield/base/__init__.py
Xponge/forcefield/base/angle_base.py
Xponge/forcefield/base/bond_base.py
Xponge/forcefield/base/charge_base.py
Xponge/forcefield/base/cmap_base.py
Xponge/forcefield/base/dihedral_base.py
Xponge/forcefield/base/edip_base.py
Xponge/forcefield/base/exclude_base.py
Xponge/forcefield/base/improper_base.py
Xponge/forcefield/base/listed_force_base.py
Xponge/forcefield/base/lj_base.py
Xponge/forcefield/base/mass_base.py
Xponge/forcefield/base/nb14_base.py
Xponge/forcefield/base/nb14_extra_base.py
Xponge/forcefield/base/rb_dihedral_base.py
Xponge/forcefield/base/soft_bond_base.py
Xponge/forcefield/base/sw_base.py
Xponge/forcefield/base/ub_angle_base.py
Xponge/forcefield/base/virtual_atom_base.py
Xponge/forcefield/charmm/__init__.py
Xponge/forcefield/charmm/tip3p.mol2
Xponge/forcefield/charmm/tip3p.py
Xponge/forcefield/charmm/tip3p_charmm.py
Xponge/forcefield/charmm/charmm27/__init__.py
Xponge/forcefield/charmm/charmm27/cmap.itp
Xponge/forcefield/charmm/charmm27/dna.mol2
Xponge/forcefield/charmm/charmm27/dna.py
Xponge/forcefield/charmm/charmm27/ffbonded.itp
Xponge/forcefield/charmm/charmm27/ffnabonded.itp
Xponge/forcefield/charmm/charmm27/ffnanonbonded.itp
Xponge/forcefield/charmm/charmm27/ffnonbonded.itp
Xponge/forcefield/charmm/charmm27/forcefield.itp
Xponge/forcefield/charmm/charmm27/protein.mol2
Xponge/forcefield/charmm/charmm27/protein.py
Xponge/forcefield/charmm/charmm27/rna.mol2
Xponge/forcefield/charmm/charmm27/rna.py
Xponge/forcefield/charmm/charmm36/__init__.py
Xponge/forcefield/charmm/charmm36/cmap.itp
Xponge/forcefield/charmm/charmm36/dna.mol2
Xponge/forcefield/charmm/charmm36/dna.py
Xponge/forcefield/charmm/charmm36/ffbonded.itp
Xponge/forcefield/charmm/charmm36/ffmissingdihedrals.itp
Xponge/forcefield/charmm/charmm36/ffnonbonded.itp
Xponge/forcefield/charmm/charmm36/forcefield.itp
Xponge/forcefield/charmm/charmm36/nbfix.itp
Xponge/forcefield/charmm/charmm36/protein.mol2
Xponge/forcefield/charmm/charmm36/protein.py
Xponge/forcefield/charmm/charmm36/rna.mol2
Xponge/forcefield/charmm/charmm36/rna.py
Xponge/forcefield/edip/__init__.py
Xponge/forcefield/edip/si/Si.mol2
Xponge/forcefield/edip/si/__init__.py
Xponge/forcefield/martini/__init__.py
Xponge/forcefield/martini/martini300/__init__.py
Xponge/forcefield/martini/martini300/martini_v3.0.0.itp
Xponge/forcefield/martini/martini300/martini_v3.0.0_ions_v1.itp
Xponge/forcefield/martini/martini300/martini_v3.0.0_nucleobases_v1.itp
Xponge/forcefield/martini/martini300/martini_v3.0.0_phospholipids_v1.itp
Xponge/forcefield/martini/martini300/martini_v3.0.0_small_molecules_v1.itp
Xponge/forcefield/martini/martini300/martini_v3.0.0_solvents_v1.itp
Xponge/forcefield/martini/martini300/martini_v3.0.0_sugars_v1.itp
Xponge/forcefield/opls/__init__.py
Xponge/forcefield/opls/tip4p.py
Xponge/forcefield/opls/tip4pew.mol2
Xponge/forcefield/opls/oplsaam/__init__.py
Xponge/forcefield/opls/oplsaam/ffbonded.itp
Xponge/forcefield/opls/oplsaam/ffbonded_new.itp
Xponge/forcefield/opls/oplsaam/ffnonbonded.itp
Xponge/forcefield/opls/oplsaam/ffnonbonded_new.itp
Xponge/forcefield/opls/oplsaam/forcefield.itp
Xponge/forcefield/opls/oplsaam/protein.mol2
Xponge/forcefield/opls/oplsaam/protein.py
Xponge/forcefield/special/__init__.py
Xponge/forcefield/special/fep.py
Xponge/forcefield/special/gb.py
Xponge/forcefield/special/min.py
Xponge/forcefield/sw/__init__.py
Xponge/forcefield/sw/mw/__init__.py
Xponge/forcefield/sw/mw/mW.mol2
Xponge/forcefield/sybyl/__init__.py
Xponge/helper/__init__.py
Xponge/helper/cv.py
Xponge/helper/file.py
Xponge/helper/gromacs.py
Xponge/helper/math.py
Xponge/helper/namespace.py
Xponge/helper/rdkit.py
Xponge/mcpb/__init__.py
Xponge/mcpb/_compat.py
Xponge/mcpb/api.py
Xponge/mcpb/charge_refit.py
Xponge/mcpb/export.py
Xponge/mcpb/frcmod.py
Xponge/mcpb/model_builder.py
Xponge/mcpb/models.py
Xponge/mcpb/selection.py
Xponge/mcpb/seminario.py
Xponge/mdrun/BIN_PATH.dat
Xponge/mdrun/__init__.py
Xponge/mdrun/__main__.py
Xponge/qm/__init__.py
Xponge/qm/_esp_memory.py
Xponge/qm/api.py
Xponge/qm/capabilities.py
Xponge/qm/errors.py
Xponge/qm/models.py
Xponge/qm/scheduler.py
Xponge/qm/backends/__init__.py
Xponge/qm/backends/base.py
Xponge/qm/backends/psi4_backend.py
Xponge/qm/backends/pyscf_backend.py
Xponge/tools/__init__.py
Xponge/tools/json2csv.py
Xponge/tools/mbar.py
Xponge/tools/mmgbsa.py
Xponge/tools/mol2rfe.py
Xponge/tools/ti.py
Xponge/tools/traj_analysis.py
Xponge/tools/unittests/__init__.py
Xponge/tools/unittests/test_0_base.py
Xponge/tools/unittests/test_1_assign.py
Xponge/tools/unittests/test_1_charge.py
Xponge/tools/unittests/test_1_cif.py
Xponge/tools/unittests/test_1_helper.py
Xponge/tools/unittests/test_1_hybrid36.py
Xponge/tools/unittests/test_1_io.py
Xponge/tools/unittests/test_1_lattice.py
Xponge/tools/unittests/test_1_mcpb.py
Xponge/tools/unittests/test_1_process.py
Xponge/tools/unittests/test_1_sasa.py
Xponge/tools/unittests/test_2_ffbase.py
Xponge/tools/unittests/test_3_bsc1.py
Xponge/tools/unittests/test_3_charmm27.py
Xponge/tools/unittests/test_3_charmm36.py
Xponge/tools/unittests/test_3_ff14sb.py
Xponge/tools/unittests/test_3_ff19sb.py
Xponge/tools/unittests/test_3_mw.py
Xponge/tools/unittests/test_3_ol3.py
Xponge/tools/unittests/test_3_oplsaam.py
Xponge/tools/unittests/test_4_large_system_efficiency.py
Xponge/tools/unittests/test_4_min_efficiency.py
Xponge/tools/unittests/test_4_npt_efficiency.py
Xponge/tools/unittests/test_4_nvt_efficiency.py
Xponge/tools/unittests/test_5_nopbc.py
Xponge/tools/unittests/test_5_rerun.py
Xponge/tools/unittests/test_5_wall.py
Xponge/tools/unittests/test_5_wrap.py
Xponge/tools/unittests/test_6_andersen_barostat.py
Xponge/tools/unittests/test_6_andersen_thermostat.py
Xponge/tools/unittests/test_6_berendsen_barostat.py
Xponge/tools/unittests/test_6_berendsen_thermostat.py
Xponge/tools/unittests/test_6_bussi_barostat.py
Xponge/tools/unittests/test_6_bussi_thermostat.py
Xponge/tools/unittests/test_6_langevin.py
Xponge/tools/unittests/test_6_middle_langevin.py
Xponge/tools/unittests/test_6_monte_carlo_barostat.py
Xponge/tools/unittests/test_6_nose_hoover_chain.py
Xponge/tools/unittests/test_6_rdf.py
Xponge/tools/unittests/test_7_msd.py
Xponge/tools/unittests/test_7_tip4p.py
Xponge/tools/unittests/test_8_metadynamics.py
Xponge/tools/unittests/test_8_sits.py
Xponge/tools/unittests/test_8_tmd.py
Xponge/tools/unittests/test_8_umbrella.py
Xponge/tools/unittests/test_9_fep.py
docs/get_docstrings.py
mokda_xponge.egg-info/PKG-INFO
mokda_xponge.egg-info/SOURCES.txt
mokda_xponge.egg-info/dependency_links.txt
mokda_xponge.egg-info/entry_points.txt
mokda_xponge.egg-info/requires.txt
mokda_xponge.egg-info/top_level.txt