| Path |
Digest |
Size |
| MDPOW-0.8.0.data/scripts/mdpow-cfg2yaml.py |
sha256=Mh9SWhnlXPe_UkbLIO0l_5yUQXwV0T-vXUCfpqSZp4M
|
1388 |
| MDPOW-0.8.0.data/scripts/mdpow-check |
sha256=rnhmkGv-RVth5SRJ9BM40dhvApGYL7W2mz_sZcQrqHc
|
3235 |
| MDPOW-0.8.0.data/scripts/mdpow-equilibrium |
sha256=cSQi_RPORgwpF7Th4-cBXXJAmRI-svARIufM8fCqfWc
|
2243 |
| MDPOW-0.8.0.data/scripts/mdpow-fep |
sha256=RcmChM0X7qDyrZrzI_pKlkZ1vXh4F5pLGJ8MaFywOnc
|
2184 |
| MDPOW-0.8.0.data/scripts/mdpow-get-runinput |
sha256=7vKAgDPHGncjnw4J8u-WmcZSw7UHfYUmkZdAhldqPCA
|
679 |
| MDPOW-0.8.0.data/scripts/mdpow-ghyd |
sha256=a2zSQLELcnElf93wDi74vWLyjUKLPd_ei_JAdt3PGg8
|
8986 |
| MDPOW-0.8.0.data/scripts/mdpow-pcw |
sha256=jjjObqJf4-02qdpJrDznDozoDiA75KSlpAk46nLXr-w
|
12296 |
| MDPOW-0.8.0.data/scripts/mdpow-pow |
sha256=ucUFZAAH8lIe5ACe1FD0XTJdB8TIasB5_MzbEtWJ9CI
|
12256 |
| MDPOW-0.8.0.data/scripts/mdpow-rebuild-fep |
sha256=j6sMptqekpYuuWYmGi7Kb060R1c9CDq7RKk9Lo55_iU
|
4694 |
| MDPOW-0.8.0.data/scripts/mdpow-rebuild-simulation |
sha256=uGsIGsQQZfVmVrbFwFN-CLAAQKWJeSXqOLDIgegfnis
|
2703 |
| MDPOW-0.8.0.data/scripts/mdpow-solvationenergy |
sha256=i7z1LL94AATVX7x5ZULSEzBNlJgqnMVwd_h-qG3nP1k
|
12799 |
| mdpow/__init__.py |
sha256=mOLzShUcZ3RGReV582QGsnEga21yG36u0eilYyyMnXE
|
1677 |
| mdpow/_version.py |
sha256=Ox6kJooAUE0XhtOyp3eZmhzUk0t2Ijz0ChKzSYRP4Es
|
497 |
| mdpow/analysis.py |
sha256=TcIKPVrlWqM213E-GwTbZWqsRWMmWMS_eUChIK6njOU
|
31482 |
| mdpow/config.py |
sha256=bw8Tj0uuQzE76o0O8M7If8wwkfcAlQFEOvyK2Kfq5Ls
|
17704 |
| mdpow/correction.py |
sha256=EZoZEls33yXSY7AipYqbaHhwyYmb-5gJkGcS3h-YrUY
|
21072 |
| mdpow/equil.py |
sha256=rFQ07ED6YSajK9c4Mfu8jkXY9z90B5wA75LX67PPDOQ
|
28637 |
| mdpow/fep.py |
sha256=6SDGJJts5QZQkTLRoMHtWawh366wbhtEGPTc9_ytl8g
|
63776 |
| mdpow/filelock.py |
sha256=lt1uBldduW9RxRvFRnmsHCvGG7Yzhl29TrFJNiXRDfg
|
3635 |
| mdpow/forcefields.py |
sha256=z4WpKZAt9cAuVHit33Bl0wOYBQUjsJ9G5e5poFjP7vQ
|
10637 |
| mdpow/log.py |
sha256=GK430ZsmuPMk68SQ4mBseW3BI37GuGJhPB7tykvgGqA
|
1918 |
| mdpow/restart.py |
sha256=fQZJjlaC44fWPLkH7KwQWpUMP3N0hXHT4i5DT9TC5XQ
|
9742 |
| mdpow/run.py |
sha256=2yDM0nbBJ24FreFQn67CvGOm8EaZ-YU1vMFVPgberm0
|
14102 |
| mdpow/tables.py |
sha256=SBmYO8QHu1bwPhRt_QJKq-BEyQWNuXqHMCqgFFPefb8
|
5636 |
| mdpow/version.py |
sha256=yeq7OgGzCXbpTINzY5-dnUrzEDMrt6aj27jujC_p6xU
|
1578 |
| mdpow/analysis/__init__.py |
sha256=XScZthleogMjwjPyDjyhwK85vIO9YevG1-pCMVMqpQc
|
57 |
| mdpow/analysis/dihedral.py |
sha256=M6IwUEnSJa49n-WwgWBJdT1EBgYNDgvaYDBzOZbe3l4
|
4650 |
| mdpow/analysis/ensemble.py |
sha256=cM-4Ff5K9rIR2uiTD_LA3JyXyNVq13R0QxTTMl9rI24
|
21366 |
| mdpow/analysis/solvation.py |
sha256=UrEPbvFtzqxB_uMMNQvjTd4JTRyUFyJQy1cfg6j491k
|
2732 |
| mdpow/templates/NPT_amber.mdp |
sha256=3F_KQgVnf18wSqf0t5HTXN24X7lpngAheAk38av70M4
|
3211 |
| mdpow/templates/NPT_charmm.mdp |
sha256=NDFRybwErCAkXyikxMCxqDWbLTTSLKiuf4pJEAQuwQY
|
3275 |
| mdpow/templates/NPT_opls.mdp |
sha256=aVbN-OOOH2cvrHih7F9kVOtzXGDL_6xjI415lGUFw1o
|
3213 |
| mdpow/templates/bar_amber.mdp |
sha256=6FMUYp4FBa3dcBhNA7vQduSDCOmUZs187lBo_uZ6OSM
|
5520 |
| mdpow/templates/bar_charmm.mdp |
sha256=N2XxEReBrnWwcqmOCzKO8BpHwmhOwVh_QpnRTUja7P8
|
5557 |
| mdpow/templates/bar_opls.mdp |
sha256=3fPYRoLg9nMJh7sZMtBRAo_NIYagDUvpN8X6jx1xb4s
|
5522 |
| mdpow/templates/em_amber.mdp |
sha256=zQPdCIux2G6SZd4huLbdyJ7ZKKQITmFx7RfTYpQKBF0
|
973 |
| mdpow/templates/em_charmm.mdp |
sha256=WxhQkqwBYdLKwncV5HfTsrNRnTL1QnMEidyQXPwC3v4
|
1005 |
| mdpow/templates/em_opls.mdp |
sha256=ns2qdmH_UaVrOYIokxoX_C9lpkfqD8tj-yZjK2PFR14
|
975 |
| mdpow/templates/fep_opls.mdp |
sha256=Ih2zRx7sH0_bBawN5kNfpaq1efkh-TPKFfooypLS49M
|
4093 |
| mdpow/templates/runinput.cfg |
sha256=BlewC45dtF81DJE7YV0MG0EdW_DlbUuHZbKtkb8yFsw
|
3804 |
| mdpow/templates/runinput.yml |
sha256=aO165ErPw7OagMezE6UGbBWa1cngd8z0PsQINKCaFrQ
|
4817 |
| mdpow/templates/system.top |
sha256=Y-NnZ5iMn7dV9ETXzZMaUyn1ZY7i6mHP_5ZlU2p9Nn4
|
691 |
| mdpow/templates/system_octwet.top |
sha256=JpLXwpeHNm6jG3Fmfokx9ge9lgvTcOyGvpqCrTecwnQ
|
734 |
| mdpow/tests/__init__.py |
sha256=afjc6569egOiDc3VzMStvA8YVD9gXaB2DrIQLTigMo8
|
433 |
| mdpow/tests/tempdir.py |
sha256=m-92KE825i57CrsUovdoz4dgjg3l4rSAO1G64CJ_Pa8
|
3005 |
| mdpow/tests/test_Gsolv.py |
sha256=QGIfGjiGBEdgZ57wusIsY5DLsZeXKce1D4-pqhktbkk
|
1587 |
| mdpow/tests/test_analysis.py |
sha256=i8Y84Xck-hPePcirzoX88XRvcqT30KOl7AaZBAF38VI
|
4148 |
| mdpow/tests/test_analysis_alchemlyb.py |
sha256=cG60u93SupolCz45YZeHxYz5XQ1Vf7S2oaZR_med-eM
|
6955 |
| mdpow/tests/test_config.py |
sha256=Sda6QwPX15JcbKzC2HJTsasdjJttlV7AnIRXt-ug3qc
|
4237 |
| mdpow/tests/test_dihedral.py |
sha256=vb5Vvwr3AcAvP-Slx3lUyRx39OzvLQb9NPHIsqIQNbI
|
3210 |
| mdpow/tests/test_emin.py |
sha256=qWo0G4NoH0m6eYUYP7MAu6n1jwpWR4QFA2LcgAaOnqg
|
752 |
| mdpow/tests/test_ensemble.py |
sha256=lJvaZPtetOWAYORZMKI7OjBRzJ5LcLsFP1fDDfWQj38
|
6424 |
| mdpow/tests/test_equilibration_script.py |
sha256=jDVufpdX-AMrOoFCbnJTuvLOhGYO7p2G_Kt8GPZbNt4
|
1546 |
| mdpow/tests/test_fep.py |
sha256=WqtfYFEwM43T9fanrB6roCixcYtqKeZpsogKHRtoZcM
|
4710 |
| mdpow/tests/test_fep_analysis.py |
sha256=UMRPvelt4VAuAxR4t16BvnfyDy0xs6SU2sL-5GFhI5o
|
2190 |
| mdpow/tests/test_fep_script.py |
sha256=t-z-M5cJsVS8YTyDn5_gLrKFdTdTx4owU8lupVgGBbo
|
2145 |
| mdpow/tests/test_filelock.py |
sha256=rEh_wDppRvvDDfuM4iHVUa92Kn2ADJcuqCKdGYVofdc
|
585 |
| mdpow/tests/test_forcefields.py |
sha256=UFIgZGTL6jxlZTR_aRvxzR311jdyC0NUTxlG0m2tSGo
|
5688 |
| mdpow/tests/test_run.py |
sha256=K4irvWQ3iZV-LM7lQQpsZh8ujVJ6ofbRU0_T-ZBZcvs
|
1279 |
| mdpow/tests/test_runinput.py |
sha256=_NtnZFCjNK6vw4zc9kK_1zZVmoJtzVBvLks_GUUDaTo
|
3898 |
| mdpow/tests/test_solv_shell.py |
sha256=tKMWdAXCEEk5Nv0KiOoa1WHVgQ1qiGnDQBohaSgxTnk
|
2104 |
| mdpow/tests/test_solvation.py |
sha256=JiatzPjVB9WY2XA_bUeIKDD-VzeesmVqv36-c14Pbmk
|
1921 |
| mdpow/tests/test_version.py |
sha256=ry8u_vjLEzvoNhM3AcQxqWpZ1LCd6NAc4-GK_dYUeXs
|
334 |
| mdpow/top/1cyclo.gro |
sha256=sMOL9MYmm2BCTqxOsAq-bdA2kLQ4YykJ0gA0GR6C38g
|
173943 |
| mdpow/top/1cyclo_amber.gro |
sha256=Jaue0MAVpf4VLmJ7fL2n1KWUCnjtmC-TzRXceZ8dGNE
|
173957 |
| mdpow/top/1cyclo_charmm.gro |
sha256=gY8LkyCC_ySyt45El-3s8JQKXbLQ4BP7Veu0htRhEEY
|
173959 |
| mdpow/top/1oct.gro |
sha256=h3tDzApDV_FmCwrnXs5SK_HndWo1fOezQezvpTR3_oI
|
953949 |
| mdpow/top/1oct_amber.gro |
sha256=F6YF4_B-Vk58daea6_5eHN6oZP-OEhkrl2RSnIKP9k4
|
953915 |
| mdpow/top/1oct_charmm.gro |
sha256=7I5pdeCTbW0Zk4n4Gx30HCGWwdFJcEkpdpfRu7lEkH8
|
953897 |
| mdpow/top/1octwet.gro |
sha256=PWH4oLpjzZrEfy_leA6H1Bnscoh2POTZgFWz0dDvNO0
|
734919 |
| mdpow/top/1octwet_amber.gro |
sha256=21ewcvFx3Hfp4asgQH3_TgwpfUnw0GAmKfYaRifBuG8
|
725397 |
| mdpow/top/1octwet_charmm.gro |
sha256=BR0L0bZW_lRrn3AENCtDRiq0hY8TwVaFjTKi3T54SNQ
|
725397 |
| mdpow/top/atommass.dat |
sha256=8eYc70c09fwRyP29Gsj39Tard9Zt1p1YS3D7GnYcCQI
|
3780 |
| mdpow/top/elements.dat |
sha256=JMtJCSbdP6h8hTWEJerf0T8KNeF_bObHkkuIz7tEw7s
|
3940 |
| mdpow/top/ffoplsaa.itp |
sha256=zXAfBMAwpAqIZWV7xJCzH0myYDNse-pf3D-RtmdUTuY
|
245 |
| mdpow/top/residuetypes.dat |
sha256=TX8NHm3Rek6HZ8BOEbDrtMK69JEqVTsaoZIRVxtpgUU
|
2634 |
| mdpow/top/spc216.gro |
sha256=3LLGVVIFilCD_dxaS7MYex6sbEbjrPA4ZD7C7J8UdiA
|
29266 |
| mdpow/top/tip4p.gro |
sha256=Ze0CqT-KZrbmqB_raV5qQM_aPMJy9j2kDrgNca6-QYM
|
59711 |
| mdpow/top/tip5p.gro |
sha256=82JGHfu4myVDX90KHh-vAkbssCu9Av1vhooj0RWkCsY
|
176738 |
| mdpow/top/vdwradii.dat |
sha256=TIPZTSJY28iYOETm5wrLcjEKvLP2bWvWLetIr-Y0vwk
|
656 |
| mdpow/top/amber99sb.ff/1cyclo.itp |
sha256=8gyGOpauh_Zjj_KEDgqXWrOszGarwE14bWhQamgBF6g
|
13981 |
| mdpow/top/amber99sb.ff/1oct.itp |
sha256=QibyoyqwfwHayRs7kDGPB_kFFfx0Shhr8zICTELtchA
|
20084 |
| mdpow/top/amber99sb.ff/1octwet.itp |
sha256=jJ28nxYYdIv_sPwQAsqjlj_SZP7OGSyQA1409I7Zlu4
|
20085 |
| mdpow/top/amber99sb.ff/aminoacids.arn |
sha256=RcrfVNYU1XvcVmgLrtAWNHph4vVMf__oZ2fWIsgto1s
|
2591 |
| mdpow/top/amber99sb.ff/aminoacids.c.tdb |
sha256=MN2fUOnUEfGHXunmLOiyhyycbVosM6JiJzCeeMRTyv8
|
10 |
| mdpow/top/amber99sb.ff/aminoacids.hdb |
sha256=278Hfm2qhOOXF1htzWJcK3y0sHwxI3eP3FDHIjqzRZ0
|
8884 |
| mdpow/top/amber99sb.ff/aminoacids.n.tdb |
sha256=MN2fUOnUEfGHXunmLOiyhyycbVosM6JiJzCeeMRTyv8
|
10 |
| mdpow/top/amber99sb.ff/aminoacids.r2b |
sha256=WUyNLXM1Np5HFc0SqFJtjsbbSixzzHrn80Pa-DdaqZQ
|
849 |
| mdpow/top/amber99sb.ff/aminoacids.rtp |
sha256=CwoHN0cPLfRQ3t8-aQat6jCbU-4WlSNtbLNA0b6RPPk
|
80966 |
| mdpow/top/amber99sb.ff/aminoacids.vsd |
sha256=Y3gny27lYV1W3VrVPRBQifR8qfutWmzT85h0MjIhv5I
|
5207 |
| mdpow/top/amber99sb.ff/atomtypes.atp |
sha256=aswNwD2xWyHzzy3tgwetQZijoaa09bSjhMRRwKG8omY
|
3750 |
| mdpow/top/amber99sb.ff/dna.arn |
sha256=fUBg-jja9lPLHZG7YuMiETIIwITFqd2obkTj5ydGIw4
|
116 |
| mdpow/top/amber99sb.ff/dna.hdb |
sha256=4LA_gADhlpoLJmtCJx3ios7yxL5eClQfg_q2T9nwQXI
|
3104 |
| mdpow/top/amber99sb.ff/dna.r2b |
sha256=--yJtvG4_08x0ZVtVNKwC78g3FJmTv_jRN8Gb_JTeQU
|
145 |
| mdpow/top/amber99sb.ff/dna.rtp |
sha256=_iFez-Nt3eJdfACR3-Q8URLNjmk80oxSub0i4hihcr8
|
30647 |
| mdpow/top/amber99sb.ff/ffbonded.itp |
sha256=r1woHnXG4Kxh_0FqxE4KFhX0ckR4dnZAZgJRePkXDAE
|
32696 |
| mdpow/top/amber99sb.ff/ffnonbonded.itp |
sha256=lcemOTRJZSQLebKNMVFiOMlpO1wJ__WF4a8TKh9m354
|
4617 |
| mdpow/top/amber99sb.ff/forcefield.doc |
sha256=b6Se4Yh9WGjC9BS32OsgXVPqgBJPPnG6oKg-_jvuKRY
|
772 |
| mdpow/top/amber99sb.ff/forcefield.itp |
sha256=1wGVMxTVlf2SOzBuBgQCsqNAz93wfysTTjQ8Ge9PGwE
|
947 |
| mdpow/top/amber99sb.ff/gbsa.itp |
sha256=MyXM9HfTjVybv3CBDmOGx0lReRuwMH50BzMWhif2Pe8
|
1899 |
| mdpow/top/amber99sb.ff/ions.itp |
sha256=1su0rrM4n9FcmBvb_zNcMsy_6IfvAE4LcRnW2oE8sJg
|
2164 |
| mdpow/top/amber99sb.ff/rna.arn |
sha256=-srsNiYUS9OTnnyNrkQUycf7u0WEHnFFP9YJ7Ghyc3s
|
116 |
| mdpow/top/amber99sb.ff/rna.hdb |
sha256=25OGFiWcD-cwqIMfHHgvhXOpPANZbxbe8H85u455Yj8
|
4104 |
| mdpow/top/amber99sb.ff/rna.r2b |
sha256=7EH1u8T9m-W2UhXz1Ye28ygyCIw_JQM1qWXmagpjMs8
|
145 |
| mdpow/top/amber99sb.ff/rna.rtp |
sha256=7hNUbZeFsf6oRZV3LQrJYFvtLh3oMeIx_dCNCiIcsvg
|
31032 |
| mdpow/top/amber99sb.ff/spc.itp |
sha256=kDHCX2ue1J8NLyLQs3R_23yzhbJ8bn54qfDAgDqYHJE
|
746 |
| mdpow/top/amber99sb.ff/spce.itp |
sha256=eu0cKvcjb0IuYMfvn8xjfRTBZJL-pbz_h2oIQUpCEQU
|
746 |
| mdpow/top/amber99sb.ff/tip3p.itp |
sha256=w-60G9GEAkiw2mBw5AvIIpqU0lODCh85JULzKdH_OGs
|
802 |
| mdpow/top/amber99sb.ff/tip4p.itp |
sha256=dkq-GjCFz70gqxrQu4nz2YODTB5lVo0lyCiNb_j0LC8
|
1261 |
| mdpow/top/amber99sb.ff/tip4pew.itp |
sha256=8mHLKGO_0zdtKiEow0IzTtYtLfXTjTsrDo3zwjc_uGY
|
1374 |
| mdpow/top/amber99sb.ff/tip5p.itp |
sha256=8lr6F6ONj5J64Aw5Y_hQ611KT7ds8MeW1Zew_Fc7xWA
|
2098 |
| mdpow/top/amber99sb.ff/urea.itp |
sha256=MwF0W4QEI0R6_HOCcSFxf0kD-B5FFW-yti4OTjr09eo
|
1250 |
| mdpow/top/amber99sb.ff/watermodels.dat |
sha256=ifXPwQHWwcBa66XRX_IZt_o88s5vumlNrGhPiOz8XYk
|
315 |
| mdpow/top/charmm36-mar2019.ff/1cyclo.itp |
sha256=oSPc8Yeli9cguDa5dbo0LynPZcJLSmYgNnenANiSI6c
|
4948 |
| mdpow/top/charmm36-mar2019.ff/1oct.itp |
sha256=GnT91I2kA9gW6Y4nUFEb4yHwu3Lt-iOltdyn9J9F2i4
|
6529 |
| mdpow/top/charmm36-mar2019.ff/1octwet.itp |
sha256=wuRRHqf7UA7jbFepg6fhTleU8r_Wnu3htSM0hX08QvM
|
6530 |
| mdpow/top/charmm36-mar2019.ff/atomtypes.atp |
sha256=01b8lP4ujB9IeVwsjWb4qzxUmZkzUQyvXZV_KyBRZ7c
|
24030 |
| mdpow/top/charmm36-mar2019.ff/cmap.itp |
sha256=5FgCf885x7K-o9mK--DdyLYMPROk8_5iWcnknH5YUkE
|
82367 |
| mdpow/top/charmm36-mar2019.ff/ffbonded.itp |
sha256=qHRabGYzl7o0hInBEEtiwdon9HRIB4Yu2raH1odUy0M
|
1194359 |
| mdpow/top/charmm36-mar2019.ff/ffnonbonded.itp |
sha256=tiupfluPB3y-TZPt8lT87TAbe1D4O0jmHec-icJ73ec
|
1840285 |
| mdpow/top/charmm36-mar2019.ff/forcefield.doc |
sha256=ZP9di94e-Ol3BQnH6t1OWgzAyMweCT-Pfx5SVHHgf2E
|
10332 |
| mdpow/top/charmm36-mar2019.ff/forcefield.itp |
sha256=-kvWDVoWvaruoHinUy7ZvRtLtMOhzgZfH4B0xLFLN5Y
|
650 |
| mdpow/top/charmm36-mar2019.ff/gb.itp |
sha256=9Sv0c8aMMRYTGn8EHbtZbDFrhxihLVQldeOFgvtX8oQ
|
1873 |
| mdpow/top/charmm36-mar2019.ff/ions.itp |
sha256=c57gjdrHsHukwA9AJS-SRSHFrgpbBNl6epEoGBp7LUM
|
1568 |
| mdpow/top/charmm36-mar2019.ff/merged.arn |
sha256=P5MvRBMH75DAJMUOgNHDr6eGw3tfGhnG7PPl_zAZmps
|
78 |
| mdpow/top/charmm36-mar2019.ff/merged.c.tdb |
sha256=RlA9W2VOx26OzYmTa_SRgZpACaDDmz248HnfyiYM3NM
|
942 |
| mdpow/top/charmm36-mar2019.ff/merged.hdb |
sha256=BlDA8VhMt0xvP0hbdnnGo0K1HUvvVr2uRqKwZEa8fNg
|
6911 |
| mdpow/top/charmm36-mar2019.ff/merged.n.tdb |
sha256=T7SjqABKXI_Lx7iu6hKoKa21cZjhc5cY-KdDeeNEz2s
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