A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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source leaprc.gaff
AMK = loadmol2 amoniak_mod.mol2
loadamberparams amoniak.frcmod
check AMK
saveoff AMK AMK.lib
saveamberparm AMK AMK.parmtop AMK.inpcrd
savepdb AMK AMK_gaff.pdb
quit