Mercurial > repos > chemteam > parmconv
diff test-data/cid1.prmtop @ 8:30120022aa5c draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f6acbf6f5875904c5b0c69445da0bf44932611c6"
| author | chemteam |
|---|---|
| date | Tue, 30 Nov 2021 10:01:19 +0000 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/cid1.prmtop Tue Nov 30 10:01:19 2021 +0000 @@ -0,0 +1,402 @@ +%VERSION VERSION_STAMP = V0001.000 DATE = 11/24/21 10:22:01 +%FLAG TITLE +%FORMAT(20a4) +default_name +%FLAG POINTERS +%FORMAT(10I8) + 42 11 20 24 46 33 89 56 0 0 + 240 1 24 33 56 23 41 20 17 0 + 0 0 0 0 0 0 0 0 42 0 + 0 +%FLAG ATOM_NAME +%FORMAT(20a4) +C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 N17 N18 N19 N20 +O21 CL22H23 H24 H25 H26 H27 H28 H29 H30 H31 H32 H33 H34 H35 H36 H37 H38 H39 H40 +H41 H42 +%FLAG CHARGE +%FORMAT(5E16.8) + -4.30592949E+00 -1.43956170E+00 -1.23911640E+00 8.03967876E+00 7.94856726E+00 + -1.60902909E+00 -5.47762338E+00 -1.52338428E+00 -4.18930677E+00 1.31874785E+01 + -1.81129662E+00 1.98258624E+00 3.58614864E+00 -1.83498561E+00 1.45960623E+00 + 1.80400770E+00 -1.16804943E+01 -2.82627873E+00 -1.06946679E+01 -1.25260090E+01 + -1.19556510E+01 -3.71734920E-01 3.07956870E+00 2.51467740E+00 3.29823630E+00 + 9.49381830E-01 7.12491930E-01 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