LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.py
examples/ff_params.py
examples/grappa.py
examples/hexala_bond.top
examples/hexala_cb_charges.top
examples/hexala_grappa.top
examples/hexala_kimmdy.top
examples/hexala_mod_all_bond.top
examples/hexala_mod_charges.top
examples/hexala_mod_proper.top
examples/hexala_mod_single_bond.top
examples/hexala_modified_proper.top
examples/hexala_out.top
examples/out.top
examples/pep.gro
examples/pep.pdb
examples/pep.top
examples/playground.py
examples/posre.itp
examples/pytest_urea.top
examples/urea-times-2_ada.top
examples/urea-times-2_direct_save.top
examples/urea-times-2_kim.top
examples/urea-times-2_mod.top
examples/urea-times-2_new.top
examples/urea_kimmdy.top
examples/urea_original_dict.json
examples/urea_out
examples/urea_out.top
examples/__pycache__/mytopology.cpython-310.pyc
examples/advanced/advanced.py
examples/advanced/naa15.itp
examples/advanced/naa50-naa15.top
examples/advanced/naa50.itp
examples/advanced/out.top
examples/advanced/urea-times-2.top
examples/advanced/urea.top
examples/advanced/urea_amber99sb_star_ildnp.top
examples/basic/basic.ipynb
examples/basic/basic.py
examples/basic/urea.top
examples/basic/urea_out.top
examples/data/hexala.top
examples/data/naa15.itp
examples/data/naa50-naa15.top
examples/data/naa50.itp
examples/data/urea-times-2.top
examples/data/urea.top
examples/data/urea_amber99sb_star_ildnp.top
examples/ff_params/ff_params.py
examples/ff_params/hexala.top
examples/ff_params/hexala_mod_all_bond.top
examples/ff_params/hexala_mod_charges.top
examples/ff_params/hexala_mod_proper.top
examples/ff_params/hexala_mod_single_bond.top
examples/ff_params/amber99sb-star-ildnp.ff/aminoacids.arn
examples/ff_params/amber99sb-star-ildnp.ff/aminoacids.c.tdb
examples/ff_params/amber99sb-star-ildnp.ff/aminoacids.hdb
examples/ff_params/amber99sb-star-ildnp.ff/aminoacids.hdb.8.12
examples/ff_params/amber99sb-star-ildnp.ff/aminoacids.hdb.bk.2.05
examples/ff_params/amber99sb-star-ildnp.ff/aminoacids.hdb.bk.22.10.2019
examples/ff_params/amber99sb-star-ildnp.ff/aminoacids.n.tdb
examples/ff_params/amber99sb-star-ildnp.ff/aminoacids.r2b
examples/ff_params/amber99sb-star-ildnp.ff/aminoacids.rtp
examples/ff_params/amber99sb-star-ildnp.ff/aminoacids.rtp.2.05
examples/ff_params/amber99sb-star-ildnp.ff/aminoacids.rtp.8.12
examples/ff_params/amber99sb-star-ildnp.ff/aminoacids.rtp.9.12
examples/ff_params/amber99sb-star-ildnp.ff/aminoacids.rtp.bk.1.05.2019
examples/ff_params/amber99sb-star-ildnp.ff/aminoacids.rtp.bk.19.04
examples/ff_params/amber99sb-star-ildnp.ff/aminoacids.rtp.bk.22.10.2019
examples/ff_params/amber99sb-star-ildnp.ff/aminoacids.vsd
examples/ff_params/amber99sb-star-ildnp.ff/atomtypes.atp
examples/ff_params/amber99sb-star-ildnp.ff/dna.arn
examples/ff_params/amber99sb-star-ildnp.ff/dna.hdb
examples/ff_params/amber99sb-star-ildnp.ff/dna.r2b
examples/ff_params/amber99sb-star-ildnp.ff/dna.rtp
examples/ff_params/amber99sb-star-ildnp.ff/ffbonded.itp
examples/ff_params/amber99sb-star-ildnp.ff/ffbonded.itp.9.12
examples/ff_params/amber99sb-star-ildnp.ff/ffnonbonded.itp
examples/ff_params/amber99sb-star-ildnp.ff/forcefield.doc
examples/ff_params/amber99sb-star-ildnp.ff/forcefield.itp
examples/ff_params/amber99sb-star-ildnp.ff/gbsa.itp
examples/ff_params/amber99sb-star-ildnp.ff/ions.itp
examples/ff_params/amber99sb-star-ildnp.ff/residuetypes.dat
examples/ff_params/amber99sb-star-ildnp.ff/rna.arn
examples/ff_params/amber99sb-star-ildnp.ff/rna.hdb
examples/ff_params/amber99sb-star-ildnp.ff/rna.r2b
examples/ff_params/amber99sb-star-ildnp.ff/rna.rtp
examples/ff_params/amber99sb-star-ildnp.ff/spc.itp
examples/ff_params/amber99sb-star-ildnp.ff/spce.itp
examples/ff_params/amber99sb-star-ildnp.ff/specbond.dat
examples/ff_params/amber99sb-star-ildnp.ff/tip3p.itp
examples/ff_params/amber99sb-star-ildnp.ff/tip4p.itp
examples/ff_params/amber99sb-star-ildnp.ff/tip4pew.itp
examples/ff_params/amber99sb-star-ildnp.ff/tip5p.itp
examples/ff_params/amber99sb-star-ildnp.ff/urea.itp
examples/ff_params/amber99sb-star-ildnp.ff/watermodels.dat
src/gmx_top4py/__init__.py
src/gmx_top4py/constants.py
src/gmx_top4py/parameterizing.py
src/gmx_top4py/parsing.py
src/gmx_top4py/utils.py
src/gmx_top4py.egg-info/PKG-INFO
src/gmx_top4py.egg-info/SOURCES.txt
src/gmx_top4py.egg-info/dependency_links.txt
src/gmx_top4py.egg-info/requires.txt
src/gmx_top4py.egg-info/top_level.txt
src/gmx_top4py/__pycache__/__init__.cpython-310.pyc
src/gmx_top4py/__pycache__/__init__.cpython-311.pyc
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src/gmx_top4py/topology/atomic.py
src/gmx_top4py/topology/ff.py
src/gmx_top4py/topology/topology.py
src/gmx_top4py/topology/utils.py
src/gmx_top4py/topology/__pycache__/atomic.cpython-310.pyc
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src/gmx_top4py/topology/__pycache__/utils.cpython-314.pyc
src/gmx_wrapper.egg-info/PKG-INFO
src/gmx_wrapper.egg-info/SOURCES.txt
src/gmx_wrapper.egg-info/dependency_links.txt
src/gmx_wrapper.egg-info/top_level.txt
tests/conftest.py
tests/test_parsing.py
tests/test_topology.py
tests/__pycache__/conftest.cpython-310-pytest-7.1.2.pyc
tests/__pycache__/conftest.cpython-310-pytest-8.4.1.pyc
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tests/__pycache__/test_topology.cpython-314-pytest-8.4.2.pyc
tests/test_files/nat_a/#6ppl.top.1#
tests/test_files/nat_a/6ppl.gro
tests/test_files/nat_a/6ppl.pdb
tests/test_files/nat_a/6ppl.top
tests/test_files/nat_a/6ppl_Protein_chain_A.itp
tests/test_files/nat_a/6ppl_Protein_chain_B.itp
tests/test_files/nat_a/6ppl_bckp.pdb
tests/test_files/nat_a/6ppl_con.pdb
tests/test_files/nat_a/posre_Protein_chain_A.itp
tests/test_files/nat_a/posre_Protein_chain_B.itp
tests/test_files/test_parsing/hexala.top
tests/test_files/test_parsing/urea.top
tests/test_files/test_topology/Ala_R_noprm.top
tests/test_files/test_topology/TdT_from_pdb2gmx.top
tests/test_files/test_topology/gmx_top4py_test.log
tests/test_files/test_topology/hexala.top
tests/test_files/test_topology/topol_stateA.top
tests/test_files/test_topology/topol_stateB.top
tests/test_files/test_topology/two-different-ureas.top
tests/test_files/test_topology/urea-times-2.top
tests/test_files/test_topology/urea.top
tests/test_files/test_topology/amber14sb_OL21_mod.ff/Makefile.am
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