Mercurial > repos > chemteam > acpype_amber2gromacs
comparison test-data/leap_testfile.txt @ 1:5b4ae74b7f0b draft default tip
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
| author | chemteam |
|---|---|
| date | Thu, 27 Jan 2022 17:19:05 +0000 |
| parents | |
| children |
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| 0:79c856227ff1 | 1:5b4ae74b7f0b |
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| 1 source oldff/leaprc.ff14SB | |
| 2 loadAmberParams frcmod.ff14SB | |
| 3 loadAmberParams frcmod.ionsjc_tip4pew | |
| 4 loadAmberPrep sample.dat | |
| 5 loadAmberParams sample.dat | |
| 6 mol = loadPdb sample.dat | |
| 7 bond mol.114.ZN mol.5.SG | |
| 8 set mol box 12 | |
| 9 addIons mol Cl- 0 | |
| 10 addIons mol Na+ 0 | |
| 11 saveAmberParm mol out/saveAmberParm_topologyfilename_9_1.prmtop out/saveAmberParm_coordinatefilename_9_2.inpcrd | |
| 12 savePdb mol out/savePdb_filename_10_1.pdb | |
| 13 quit | |
| 14 |