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Searched refs:PM6 (Results 1 – 25 of 918) sorted by relevance

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/dports/science/cp2k-data/cp2k-7.1.0/tests/SE/regtest-2-1/
H A DTEST_FILES_RESET108 ZrF2-PM6.inp
255 ZrF2-PM6.inp
265 ZrF2-PM6.inp
281 ZrF2-PM6.inp
293 ZrF2-PM6.inp
301 ZrF2-PM6.inp
309 ZrF2-PM6.inp
319 ZrF2-PM6.inp
331 ZrF2-PM6.inp
345 ZrF2-PM6.inp
[all …]
H A DO2-ROKS-PM6.inp2 PROJECT O2-ROKS-PM6
27 METHOD PM6
H A DTEST_FILES29 # PM6
35 O2-ROKS-PM6.inp 3 1.0E-14 -580.14588779285589
H A Dch2o_pm6.inp5 METHOD PM6
H A Dhcn_pm6.inp5 METHOD PM6
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/SE/regtest-2-2/
H A DZrF2-PM6.inp2 PROJECT ZrF2-PM6
12 METHOD PM6
H A DTEST_FILES8 ZrF2-PM6.inp 3 4e-13 -986.05934590955474
21 #covering all special core-core PM6 interactions
/dports/science/cp2k-data/cp2k-7.1.0/tests/SE/regtest-2-2/
H A DZrF2-PM6.inp2 PROJECT ZrF2-PM6
12 METHOD PM6
H A DTEST_FILES8 ZrF2-PM6.inp 3 4e-13 -986.05934590955474
21 #covering all special core-core PM6 interactions
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/SE/regtest-2-1/
H A DO2-ROKS-PM6.inp2 PROJECT O2-ROKS-PM6
27 METHOD PM6
H A DTEST_FILES29 # PM6
35 O2-ROKS-PM6.inp 3 1.0E-14 -580.14588779285589
H A Dch2o_pm6.inp5 METHOD PM6
H A Dhcn_pm6.inp5 METHOD PM6
H A Db2h6_pm6.inp5 METHOD PM6
/dports/biology/molden/molden5.8/plush/
H A DPM61 mol="PM6" Charge="0"
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/SE/regtest/
H A Dhcn_pm6.inp5 METHOD PM6
H A Dch2o_pm6.inp5 METHOD PM6
H A Db2h6_pm6.inp5 METHOD PM6
/dports/science/cp2k-data/cp2k-7.1.0/tests/SE/regtest/
H A Dch2o_pm6.inp5 METHOD PM6
H A Dhcn_pm6.inp5 METHOD PM6
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-sym-5/
H A DG_Kh.inp5 METHOD PM6
H A DG_D3h.inp5 METHOD PM6
H A DG_C2v.inp5 METHOD PM6
H A DG_Cinfv.inp5 METHOD PM6
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-sym-5/
H A DG_Kh.inp5 METHOD PM6

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