Mercurial > repos > chemteam > parmconv
diff test-data/ligand.prmtop @ 0:6c6cecf51bd0 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
| author | chemteam |
|---|---|
| date | Tue, 07 Apr 2020 08:07:39 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ligand.prmtop Tue Apr 07 08:07:39 2020 -0400 @@ -0,0 +1,454 @@ +%VERSION VERSION_STAMP = V0001.000 DATE = 10/09/09 16:30:00 +%FLAG TITLE +%FORMAT(20a4) + +%FLAG POINTERS +%FORMAT(10I8) + 61 11 27 38 59 53 108 91 0 0 + 329 1 38 53 91 18 30 19 14 0 + 0 0 0 0 0 0 0 0 61 0 + 0 +%FLAG ATOM_NAME +%FORMAT(20a4) +O11 H7 C11 C12 C13 H9 H8 C10 H6 C9 H5 C8 C7 S6 C5 C4 H4 C3 O3 H3 +C2 H2 C1 H1 C14 C15 C16 O16 C17 C22 C21 H12 H13 C18 H10 C19 H11 C20 O23 C24 +H14 H15 C25 H16 H17 N26 C27 H18 H19 C28 H20 H21 C29 H22 H23 C30 H24 H25 C31 H26 +H27 +%FLAG CHARGE +%FORMAT(5E16.8) + -9.01274958E+00 7.67158830E+00 2.44725489E+00 -3.86312760E+00 -1.24093863E+00 + 2.64405573E+00 2.50374402E+00 -2.84450103E+00 2.80076751E+00 -1.48329522E+00 + 2.58938883E+00 -1.16622720E+00 -4.42619667E+00 5.00931027E+00 -7.96314510E-01 + -3.48957045E+00 2.56023315E+00 2.52561078E+00 -9.00728289E+00 7.66247715E+00 + -2.73881169E+00 2.81716758E+00 -1.05142671E+00 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