Mercurial > repos > chemteam > acpype_amber2gromacs
view 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 |
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date | Thu, 27 Jan 2022 17:19:05 +0000 |
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source oldff/leaprc.ff14SB loadAmberParams frcmod.ff14SB loadAmberParams frcmod.ionsjc_tip4pew loadAmberPrep sample.dat loadAmberParams sample.dat mol = loadPdb sample.dat bond mol.114.ZN mol.5.SG set mol box 12 addIons mol Cl- 0 addIons mol Na+ 0 saveAmberParm mol out/saveAmberParm_topologyfilename_9_1.prmtop out/saveAmberParm_coordinatefilename_9_2.inpcrd savePdb mol out/savePdb_filename_10_1.pdb quit