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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SLV = loadmol2 water_mod.mol2 |
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loadamberparams water.frcmod |
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check SLV |
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saveoff SLV water.lib |
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saveamberparm SLV water.parmtop water.inpcrd |
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savepdb SLV water_gaff.pdb |
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quit |
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