comparison test-data/leap_testfile.txt @ 0:3de1359b86cc draft default tip

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
author chemteam
date Thu, 27 Jan 2022 17:17:54 +0000
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comparison
equal deleted inserted replaced
-1:000000000000 0:3de1359b86cc
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