Path |
Digest |
Size |
mmelemental/__init__.py |
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294 |
mmelemental/_version.py |
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498 |
mmelemental/extras.py |
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430 |
mmelemental/mmelemental.py |
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|
785 |
mmelemental/data/README.md |
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1139 |
mmelemental/data/look_and_say.dat |
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333 |
mmelemental/data/imgs/mmelemental.png |
sha256=TEpXFF-sRdPru-Z76X93O1Xli4ZmZSyYPWn8WPrpMRw
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19369 |
mmelemental/models/__init__.py |
sha256=5VHvVK4qdq2rkXBU79lI4Lfk1QnzjATNLHcwvLoZD1k
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150 |
mmelemental/models/base.py |
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3215 |
mmelemental/models/collect/__init__.py |
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81 |
mmelemental/models/collect/trajectory.py |
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17572 |
mmelemental/models/forcefield/__init__.py |
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211 |
mmelemental/models/forcefield/forcefield.py |
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18936 |
mmelemental/models/forcefield/params.py |
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6653 |
mmelemental/models/forcefield/bonded/__init__.py |
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mmelemental/models/forcefield/bonded/angles/__init__.py |
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mmelemental/models/forcefield/bonded/angles/base.py |
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1073 |
mmelemental/models/forcefield/bonded/angles/potentials/__init__.py |
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24 |
mmelemental/models/forcefield/bonded/angles/potentials/harmonic.py |
sha256=o7oD4o9oRoopPhSM9VexW1INV-L6AqDOYC4Pk5Q8FLY
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863 |
mmelemental/models/forcefield/bonded/bonds/__init__.py |
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|
75 |
mmelemental/models/forcefield/bonded/bonds/base.py |
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918 |
mmelemental/models/forcefield/bonded/bonds/potentials/__init__.py |
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48 |
mmelemental/models/forcefield/bonded/bonds/potentials/gromos96.py |
sha256=46vDF1F9XAgdqbm-myaQOHdbwFMvrtoVbX8gDPofuDQ
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879 |
mmelemental/models/forcefield/bonded/bonds/potentials/harmonic.py |
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870 |
mmelemental/models/forcefield/bonded/dihedrals/__init__.py |
sha256=oynN37EWxyGPLPdBWFUsJBwFS5OJk_AcA1VgfM4CNiQ
|
75 |
mmelemental/models/forcefield/bonded/dihedrals/base.py |
sha256=vbwLew0j_WOuCkmMnjmAwOYeOiczghoSnaZCu3Zj6lM
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1532 |
mmelemental/models/forcefield/bonded/dihedrals/potentials/__init__.py |
sha256=OHuZFRvqdDk8Utkiegcf_HFAN7v92vY10BN6jC4G06k
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74 |
mmelemental/models/forcefield/bonded/dihedrals/potentials/charmm.py |
sha256=zvMAPg_JVocOZn91AmvZtWZeP38zUv7wsygocuiDajc
|
1955 |
mmelemental/models/forcefield/bonded/dihedrals/potentials/charmm_multi.py |
sha256=ag3SCkpxFPKCt0MynjXE7fMl1f_NBqjQ_7HZm6Pjtwo
|
2009 |
mmelemental/models/forcefield/bonded/dihedrals/potentials/harmonic.py |
sha256=--tdJx_VvUQ4VUPX4-0Hk0oXEzT8rSTuiN1ZgBofCVs
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1508 |
mmelemental/models/forcefield/bonded/dihedrals_improper/__init__.py |
sha256=oynN37EWxyGPLPdBWFUsJBwFS5OJk_AcA1VgfM4CNiQ
|
75 |
mmelemental/models/forcefield/bonded/dihedrals_improper/base.py |
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1574 |
mmelemental/models/forcefield/bonded/dihedrals_improper/potentials/__init__.py |
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74 |
mmelemental/models/forcefield/bonded/dihedrals_improper/potentials/charmm.py |
sha256=5BrvY5pJQ6P4YzEgDkvgXcwwP0ncQJ_35i_6H1BCczk
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2051 |
mmelemental/models/forcefield/bonded/dihedrals_improper/potentials/charmm_multi.py |
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2072 |
mmelemental/models/forcefield/bonded/dihedrals_improper/potentials/harmonic.py |
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1586 |
mmelemental/models/forcefield/nonbonded/__init__.py |
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mmelemental/models/forcefield/nonbonded/base.py |
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|
484 |
mmelemental/models/forcefield/nonbonded/potentials/__init__.py |
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43 |
mmelemental/models/forcefield/nonbonded/potentials/eam.py |
sha256=GlYT9kd6MXERiTRL1C0C8OAVA5T6g3ULPou9aA_iQZc
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1599 |
mmelemental/models/forcefield/nonbonded/potentials/lenjones.py |
sha256=6ZQigkiZeQqmAI_9iCh44_Ul9bYNEf77M3ya7xFNOyY
|
1403 |
mmelemental/models/struct/__init__.py |
sha256=FXIYChaFMiPFotWj9JzYfHRDNFG-ona5bdKpUIn3cAM
|
94 |
mmelemental/models/struct/gen_mol.py |
sha256=Yrq_kDowkWyDZQl9mTx6AKa7JQDG12oFcaZd4SYHyAE
|
721 |
mmelemental/models/struct/molecule.py |
sha256=kZ-eBMaBB7a5WwcXaIUcpP2PCIGtpXe4EKa3rVrDvH0
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33281 |
mmelemental/models/struct/rdkit_mol.py |
sha256=3lvMVTRBZSUeFIH2vwKCmF2bunuUjfDmFmSjgHidfd0
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3462 |
mmelemental/models/struct/topology.py |
sha256=_u9UYOCD0yKhgIzrJ-N0ZJxk4ineo6ej0K7QG8L59GY
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6555 |
mmelemental/models/util/__init__.py |
sha256=CAsaXoMkdflpsnuPVJwK-z8Lq9WQkK-jKuEkIlwa8NE
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127 |
mmelemental/models/util/input.py |
sha256=EGtGbDGjcpRWiCweWAmEJNFL44j5T3oTK8LaF7LRiKU
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1931 |
mmelemental/models/util/output.py |
sha256=Kfk5kCrEX6Pxo2ylBrkmMHk_UB205sZ7n_9gJkWMSdk
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2062 |
mmelemental/tests/__init__.py |
sha256=tlIleLX_7zJFwQuwnqP9fJ0nQXdD1uA-l8uX8w4KUKM
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112 |
mmelemental/tests/test_basic.py |
sha256=cJD_CqeGCGlzJB8vO1mUV76WMxpzPKFPzenxL8fYIx8
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256 |
mmelemental/tests/test_ff_read.py |
sha256=m8c5WBdEHQI9DA0-r0IKgsgL3UWRUZ1_ZYmSfeD_Byc
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328 |
mmelemental/tests/test_ff_trans.py |
sha256=g5IJNeCFA_lNGkT7g6GVY5ZJQx_4X7kRBgUZjEROfNg
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814 |
mmelemental/tests/test_ff_write.py |
sha256=mxrDD3tmZ9SA0Z_tKoKAXzTTLqIXd7-wJfHyJlk6g-Y
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5876 |
mmelemental/tests/test_mol.py |
sha256=dAQlLixJcXuySX6zmgz3_zCLRSKbwzvOW1yS-z8WClo
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1443 |
mmelemental/tests/test_mol_trans.py |
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1480 |
mmelemental/tests/test_top.py |
sha256=E6fxTIxheIKVbaxjwcU5EFbPyPZk1fAcgth4tHaI4Ns
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1189 |
mmelemental/tests/test_traj.py |
sha256=ax6rT_2kKhet9aSxQwIpZSLjW5k8Cp8P90-0hU8wgFk
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2509 |
mmelemental/util/__init__.py |
sha256=rUCJi3WQXnLR6Pu_Vgbs15CHwX6L5tCiZQdiR5sj7C0
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44 |
mmelemental/util/data.py |
sha256=EvQvL42i487Sn-JX9c5UbDEbyOZQ-B92ugTq84tv4is
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2117 |
mmelemental/util/decorators.py |
sha256=rOPqPwBVYgsGukoSq25vXEeVK1TDRi6DG1nxEqeZ3lw
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788 |
mmelemental/util/units.py |
sha256=XEmQ5ginq2y4Uyoh0fFba9IbqkoUdu6mOwdZ0mvp8JM
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1115 |
mmelemental-0.1.1.dist-info/LICENSE |
sha256=QKPKcQ0AOTbptq7KExEABuNE3b7gOGLIhRgzfElTE1g
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1464 |
mmelemental-0.1.1.dist-info/METADATA |
sha256=mCu3E5btDH5pThRka8D7lRYlQrt-Amhxlsxivd0kjbg
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1626 |
mmelemental-0.1.1.dist-info/WHEEL |
sha256=OqRkF0eY5GHssMorFjlbTIq072vpHpF60fIQA6lS9xA
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92 |
mmelemental-0.1.1.dist-info/top_level.txt |
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mmelemental-0.1.1.dist-info/zip-safe |
sha256=AbpHGcgLb-kRsJGnwFEktk7uzpZOCcBY74-YBdrKVGs
|
1 |
mmelemental-0.1.1.dist-info/RECORD |
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