Path |
Digest |
Size |
simutools/__init__.py |
sha256=wfvg-5-YksfPj0-zEJIdfItljqtezd10FdWhodwWbWs
|
70 |
simutools/coarse_grained/__init__.py |
sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU
|
0 |
simutools/coarse_grained/angle.py |
sha256=yscy53fVy7B1JF2waDZGq6WCRnBaX3Czj5zeIfgSJYw
|
6995 |
simutools/coarse_grained/bead.py |
sha256=LOH-OMJ5Uk5JdYM7C_XLpUcHRhaXonWfrLuCca3uXd0
|
26659 |
simutools/coarse_grained/bond.py |
sha256=G3InVwVd3N8sdEjJgmxy5ZnJHE07L_iS2767VVw3r-o
|
5430 |
simutools/coarse_grained/dihedral.py |
sha256=iRBvXWYUg_AYUdFJS1DhX0ww9vJFT1FIIY-bWwjimdU
|
18515 |
simutools/coarse_grained/mapping.py |
sha256=NMfCYwl0UubA-10-g0fMlvJOOEYxmG-n8wcvcE1Mhx8
|
29760 |
simutools/coarse_grained/martini3bible.py |
sha256=kd0UovHTPRC8SbnV08jeRomzyxml-opOcW-SS4cbjo8
|
1090 |
simutools/forcefields/__init__.py |
sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU
|
0 |
simutools/forcefields/amber.py |
sha256=oxiLt9nlXsQFkGXXe-xgTj_-zjH6kkSFgITtZz6aKqM
|
5341 |
simutools/forcefields/base.py |
sha256=VCRSe7qlyPHYczAu-eqbiIbqaBGQ470dgqB3jFjZmjw
|
241 |
simutools/jobmanager/__init__.py |
sha256=qU_qayvuRih5z1fP9K1YSbfLgmBgRwQazpYdpWo3jpg
|
91 |
simutools/jobmanager/slurm.py |
sha256=2rqvhtm8rAUdJ1iWJiQhtI4Q4e6x2xAw2o_zss6JTC0
|
11611 |
simutools/simulator/__init__.py |
sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU
|
0 |
simutools/simulator/func.py |
sha256=eRsPet-VzaMoMb8llT7Exm9C0F_dUBYYL7fizMIw6OY
|
1743 |
simutools/simulator/mol3d.py |
sha256=JeH2DpV2zVBPbE97q6_3t5yradLELPY69l_ehL-vAdg
|
3861 |
simutools/simulator/program/__init__.py |
sha256=PUEpC9NBpqm-suCKIyCdLu2RBKfCZWf24g-GOj9NS1o
|
207 |
simutools/simulator/program/base.py |
sha256=yU_7frDONDnPrd41i2qrFupO72_7Fjv6-Xz1bh6cSx8
|
2230 |
simutools/simulator/program/gaussian.py |
sha256=ujKh0LDNUFhuLMuqT07UDxmQYvUsALX1PxjCS0uKFzY
|
8015 |
simutools/simulator/program/gromacs.py |
sha256=lCdIRX6h6ZMGASs8_eXizBemS_hai8d_rv1kTaOY12Y
|
24422 |
simutools/simulator/program/packmol.py |
sha256=W5g3vRhudNLDGvbSBaWEm_qX5hAUTLJcLf58sj_IbLc
|
2308 |
simutools/simulator/program/plumed.py |
sha256=Y35FLilJn-ujfwaJjEWe35uWdkftxFaTyge04QJ07SA
|
2777 |
simutools/template/__init__.py |
sha256=BFmcvp4khagmmkRW-mz4W2U7O0WIxMELuLOnJWSKITQ
|
114 |
simutools/template/amber/chloride.gro |
sha256=WFreilqA3EaMH80e4odXqAN_F99HI-OsnEfKVtJxcoU
|
124 |
simutools/template/amber/chloride.top |
sha256=Kd-oSVw86SlE0ZsSd_LTTD_4x6a3lYB9GzP7oVJLCws
|
590 |
simutools/template/amber/sodium.gro |
sha256=6hLbc4hlo-zW2FHAvMiSN1LL9yK0o6thdfl_1RPa_BA
|
124 |
simutools/template/amber/sodium.top |
sha256=19D8CefaCSm_17YY-zTl-iWOzkeipafdMXfuH77NRbE
|
587 |
simutools/template/amber/tip3p.gro |
sha256=7-Gqw5ens_ek8jxqtpCSusB5Ontb2HvLh2wNyUuu08s
|
214 |
simutools/template/amber/tip3p.top |
sha256=0Nh3KAtZz5w3k7s-sTYYsufb6_THDXhhsQnG2ZPfgJc
|
1245 |
simutools/template/amber/tleap.in |
sha256=P6PB7vvow73zWkluJEL37GgxtBmlIaTjzUPcjee8vr0
|
111 |
simutools/template/gromacs/LJ.itp |
sha256=LCLLfC7uKNBdBld86ViLxRaF8QEK74HqX-NbavCwLJQ
|
809 |
simutools/template/gromacs/LJ1.gro |
sha256=XAnxVCixY6QzxVmD_uVVzJToxSeWgNxK0WMjmFz5lLk
|
124 |
simutools/template/gromacs/LJ2.gro |
sha256=G_Vd1fhhgFUz_lUJUdMfS9QYNdIsaOvnNU7bWUmxPzM
|
124 |
simutools/template/gromacs/LJ3.gro |
sha256=3XM6jpBh3MjvE9YcV6dYGFTZ0GUTtR-Datgc2r4ft_k
|
124 |
simutools/template/gromacs/box_martini3_water.gro |
sha256=qM7xSp1FT6KHyBTmhGPZB5heLaGzu_f3B2qTnEsHXyE
|
186624 |
simutools/template/gromacs/chloride.gro |
sha256=WFreilqA3EaMH80e4odXqAN_F99HI-OsnEfKVtJxcoU
|
124 |
simutools/template/gromacs/chloride.top |
sha256=Kd-oSVw86SlE0ZsSd_LTTD_4x6a3lYB9GzP7oVJLCws
|
590 |
simutools/template/gromacs/martini3_chloride.gro |
sha256=3tIGTihpfdnrwWF8yXEV2bWiAPrDo2em87qhOg6YBxc
|
99 |
simutools/template/gromacs/martini3_dmso.gro |
sha256=WwFapSLN1QRLFNU2K7VTFmBq61-bdjoGvVx0O9syElo
|
136 |
simutools/template/gromacs/martini3_sodium.gro |
sha256=HYaIynw5UvcuXJKS_UJ4PPAUpnVHT9HGzHdu1_HDGdg
|
97 |
simutools/template/gromacs/martini_v3.0.0.itp |
sha256=Dsvw_zNLLsIdxeMVGspCFnuXe8Ku1B6ypEvYyZd1SJQ
|
16030960 |
simutools/template/gromacs/martini_v3.0.0_ions_v1.itp |
sha256=aZq6EydVsO8ToNe0HmIwond3eBvcgHVQdBO4lJnCvk8
|
7851 |
simutools/template/gromacs/martini_v3.0.0_solvents_v1.itp |
sha256=5qeEFLMXw4oagW7e1K7mCCpdoe0imhJjWfDMkjFNy04
|
14432 |
simutools/template/gromacs/single_martini3_water.gro |
sha256=cXWQHXgatqyTe48BDqWBwgO63vN1tprsylVtUJNegNM
|
92 |
simutools/template/gromacs/sodium.gro |
sha256=6hLbc4hlo-zW2FHAvMiSN1LL9yK0o6thdfl_1RPa_BA
|
124 |
simutools/template/gromacs/sodium.top |
sha256=19D8CefaCSm_17YY-zTl-iWOzkeipafdMXfuH77NRbE
|
587 |
simutools/template/gromacs/swarm_cg_equi.mdp |
sha256=qMpRgo3ylIfmjcGq6S9y55r7-gQTaZVWrkgDGJ7xijY
|
1116 |
simutools/template/gromacs/swarm_cg_md.mdp |
sha256=upPIwyHln5L-eBZclA1pCQkccHDH09D9jkZSXJefSDM
|
1259 |
simutools/template/gromacs/swarm_cg_mini.mdp |
sha256=Ca8Cu8KpEY2fFB_OarkMwk3CZ25RlYBkoyHbe7_9uI8
|
602 |
simutools/template/gromacs/t_CG_em.mdp |
sha256=L25iiBj-4NpE_p384mnuVKaRmxf8rKsUdxC1wlgB_Ok
|
196 |
simutools/template/gromacs/t_em.mdp |
sha256=8MWOdVHaCAeHx-KrsAKnSvOCW2v2UrHargm94G4-1No
|
225 |
simutools/template/gromacs/t_em_vacuum.mdp |
sha256=I-EWqRKuGDl_bnVdVaph2cZF2kIZjDlgOh1lMYCiDvY
|
330 |
simutools/template/gromacs/t_fep.mdp |
sha256=z-FXd1r9_tDVkKXGxSdixze2_CpNfPoyvj814_uEqns
|
2079 |
simutools/template/gromacs/t_npt.mdp |
sha256=vX4MnJb-A5kWuWhlnjab_-hCG75LDq_Z1ScxDI4qBJo
|
990 |
simutools/template/gromacs/t_npt_ppm.mdp |
sha256=rW1LxXONS3pApxtbQrDTEFgmEgSNR7LgAxZdd_uCm7I
|
947 |
simutools/template/gromacs/t_nvt.mdp |
sha256=Vk2UDxaqbsm5Xq_Oa-tMi1pzQsEkK9pkOlTETwI9tuc
|
850 |
simutools/template/gromacs/t_nvt_anneal.mdp |
sha256=xb5vH5_vxWJB3gCBQ4f8rJ3e9A6HfI-JhZwTae2rUCQ
|
750 |
simutools/template/gromacs/t_nvt_slab.mdp |
sha256=he091zvvwA46V5MwlautCRFFEPvkPvM00WqICX36XOw
|
825 |
simutools/template/gromacs/t_nvt_vacuum.mdp |
sha256=inzGk6RhVym1tFtVPt8diMalRUaTiGDT09H4rw0Ggrg
|
797 |
simutools/template/gromacs/tip3p.gro |
sha256=7-Gqw5ens_ek8jxqtpCSusB5Ontb2HvLh2wNyUuu08s
|
214 |
simutools/template/gromacs/tip3p.top |
sha256=0Nh3KAtZz5w3k7s-sTYYsufb6_THDXhhsQnG2ZPfgJc
|
1245 |
simutools/template/plumed/bimolecule.dat |
sha256=dd7SbA8ipqwVRg3qpA9p3TxQHw2okWR0mNN7AgSeqQ4
|
494 |
simutools/template/plumed/bimolecule_eq.dat |
sha256=N747Bvhecey3FZWVD3Ptrnbexm3yV7T3ytnRLJohhTQ
|
376 |
simutools/utils/__init__.py |
sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU
|
0 |
simutools/utils/fitting.py |
sha256=B_S6kMjG6uU1zghejp1pVppJQhq8q7XBLTlX2wY01HM
|
1692 |
simutools/utils/formula.py |
sha256=L7l1kY-bmV_JLeJ1d_IK88R9k3vMW5Q9bb7Y2psa-YY
|
4285 |
simutools/utils/rdkit.py |
sha256=Fx2dNMTbqpswU7x-Q8kOJFzJe5ska4yEClYKmvYpfzo
|
1468 |
simutools/utils/series.py |
sha256=uPKonIqPJlz8PC6vT7RU9PHvoT8U3_nCt4jaeGV_cgU
|
5262 |
simutools/utils/utils.py |
sha256=ycTHfTbIrVWA16MQTHbmTRZqCmmDFWvMfdfFoYmaDbc
|
4901 |
simutools-0.0.0.data/data/templates/LJ.itp |
sha256=LCLLfC7uKNBdBld86ViLxRaF8QEK74HqX-NbavCwLJQ
|
809 |
simutools-0.0.0.data/data/templates/LJ1.gro |
sha256=XAnxVCixY6QzxVmD_uVVzJToxSeWgNxK0WMjmFz5lLk
|
124 |
simutools-0.0.0.data/data/templates/LJ2.gro |
sha256=G_Vd1fhhgFUz_lUJUdMfS9QYNdIsaOvnNU7bWUmxPzM
|
124 |
simutools-0.0.0.data/data/templates/LJ3.gro |
sha256=3XM6jpBh3MjvE9YcV6dYGFTZ0GUTtR-Datgc2r4ft_k
|
124 |
simutools-0.0.0.data/data/templates/bimolecule.dat |
sha256=dd7SbA8ipqwVRg3qpA9p3TxQHw2okWR0mNN7AgSeqQ4
|
494 |
simutools-0.0.0.data/data/templates/bimolecule_eq.dat |
sha256=N747Bvhecey3FZWVD3Ptrnbexm3yV7T3ytnRLJohhTQ
|
376 |
simutools-0.0.0.data/data/templates/box_martini3_water.gro |
sha256=qM7xSp1FT6KHyBTmhGPZB5heLaGzu_f3B2qTnEsHXyE
|
186624 |
simutools-0.0.0.data/data/templates/chloride.gro |
sha256=WFreilqA3EaMH80e4odXqAN_F99HI-OsnEfKVtJxcoU
|
124 |
simutools-0.0.0.data/data/templates/chloride.top |
sha256=Kd-oSVw86SlE0ZsSd_LTTD_4x6a3lYB9GzP7oVJLCws
|
590 |
simutools-0.0.0.data/data/templates/martini3_chloride.gro |
sha256=3tIGTihpfdnrwWF8yXEV2bWiAPrDo2em87qhOg6YBxc
|
99 |
simutools-0.0.0.data/data/templates/martini3_dmso.gro |
sha256=WwFapSLN1QRLFNU2K7VTFmBq61-bdjoGvVx0O9syElo
|
136 |
simutools-0.0.0.data/data/templates/martini3_sodium.gro |
sha256=HYaIynw5UvcuXJKS_UJ4PPAUpnVHT9HGzHdu1_HDGdg
|
97 |
simutools-0.0.0.data/data/templates/martini_v3.0.0.itp |
sha256=Dsvw_zNLLsIdxeMVGspCFnuXe8Ku1B6ypEvYyZd1SJQ
|
16030960 |
simutools-0.0.0.data/data/templates/martini_v3.0.0_ions_v1.itp |
sha256=aZq6EydVsO8ToNe0HmIwond3eBvcgHVQdBO4lJnCvk8
|
7851 |
simutools-0.0.0.data/data/templates/martini_v3.0.0_solvents_v1.itp |
sha256=5qeEFLMXw4oagW7e1K7mCCpdoe0imhJjWfDMkjFNy04
|
14432 |
simutools-0.0.0.data/data/templates/single_martini3_water.gro |
sha256=cXWQHXgatqyTe48BDqWBwgO63vN1tprsylVtUJNegNM
|
92 |
simutools-0.0.0.data/data/templates/sodium.gro |
sha256=6hLbc4hlo-zW2FHAvMiSN1LL9yK0o6thdfl_1RPa_BA
|
124 |
simutools-0.0.0.data/data/templates/sodium.top |
sha256=19D8CefaCSm_17YY-zTl-iWOzkeipafdMXfuH77NRbE
|
587 |
simutools-0.0.0.data/data/templates/swarm_cg_equi.mdp |
sha256=qMpRgo3ylIfmjcGq6S9y55r7-gQTaZVWrkgDGJ7xijY
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1116 |
simutools-0.0.0.data/data/templates/swarm_cg_md.mdp |
sha256=upPIwyHln5L-eBZclA1pCQkccHDH09D9jkZSXJefSDM
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1259 |
simutools-0.0.0.data/data/templates/swarm_cg_mini.mdp |
sha256=Ca8Cu8KpEY2fFB_OarkMwk3CZ25RlYBkoyHbe7_9uI8
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602 |
simutools-0.0.0.data/data/templates/t_CG_em.mdp |
sha256=L25iiBj-4NpE_p384mnuVKaRmxf8rKsUdxC1wlgB_Ok
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196 |
simutools-0.0.0.data/data/templates/t_em.mdp |
sha256=8MWOdVHaCAeHx-KrsAKnSvOCW2v2UrHargm94G4-1No
|
225 |
simutools-0.0.0.data/data/templates/t_em_vacuum.mdp |
sha256=I-EWqRKuGDl_bnVdVaph2cZF2kIZjDlgOh1lMYCiDvY
|
330 |
simutools-0.0.0.data/data/templates/t_fep.mdp |
sha256=z-FXd1r9_tDVkKXGxSdixze2_CpNfPoyvj814_uEqns
|
2079 |
simutools-0.0.0.data/data/templates/t_npt.mdp |
sha256=vX4MnJb-A5kWuWhlnjab_-hCG75LDq_Z1ScxDI4qBJo
|
990 |
simutools-0.0.0.data/data/templates/t_npt_ppm.mdp |
sha256=rW1LxXONS3pApxtbQrDTEFgmEgSNR7LgAxZdd_uCm7I
|
947 |
simutools-0.0.0.data/data/templates/t_nvt.mdp |
sha256=Vk2UDxaqbsm5Xq_Oa-tMi1pzQsEkK9pkOlTETwI9tuc
|
850 |
simutools-0.0.0.data/data/templates/t_nvt_anneal.mdp |
sha256=xb5vH5_vxWJB3gCBQ4f8rJ3e9A6HfI-JhZwTae2rUCQ
|
750 |
simutools-0.0.0.data/data/templates/t_nvt_slab.mdp |
sha256=he091zvvwA46V5MwlautCRFFEPvkPvM00WqICX36XOw
|
825 |
simutools-0.0.0.data/data/templates/t_nvt_vacuum.mdp |
sha256=inzGk6RhVym1tFtVPt8diMalRUaTiGDT09H4rw0Ggrg
|
797 |
simutools-0.0.0.data/data/templates/tip3p.gro |
sha256=7-Gqw5ens_ek8jxqtpCSusB5Ontb2HvLh2wNyUuu08s
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214 |
simutools-0.0.0.data/data/templates/tip3p.top |
sha256=0Nh3KAtZz5w3k7s-sTYYsufb6_THDXhhsQnG2ZPfgJc
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1245 |
simutools-0.0.0.data/data/templates/tleap.in |
sha256=P6PB7vvow73zWkluJEL37GgxtBmlIaTjzUPcjee8vr0
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111 |
simutools-0.0.0.dist-info/LICENSE |
sha256=-BayaPusVgYpCXFH9Z2zcMSDmCqQYcQfLa6Cd28Fd04
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1067 |
simutools-0.0.0.dist-info/METADATA |
sha256=IdeeOmPXzoUdLQ-nhNqYf-pr-kV0Ktp8T1Sod1Dcvcw
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641 |
simutools-0.0.0.dist-info/WHEEL |
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92 |
simutools-0.0.0.dist-info/top_level.txt |
sha256=dMNz5CsWJK2Nc9Kpf0alDBJ5M4d_IeeRnpXMTun7eqg
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10 |
simutools-0.0.0.dist-info/RECORD |
— |
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