Mercurial > repos > chemteam > ambertools_antechamber

diff test-data/leap_testfile.txt @ 14:8a839e6a1e3e draft default tip

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
author chemteam
date Thu, 27 Jan 2022 17:16:26 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/leap_testfile.txt	Thu Jan 27 17:16:26 2022 +0000
@@ -0,0 +1,14 @@
+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
+          
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