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