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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URA = loadmol2 urea_mod.mol2 |
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loadamberparams urea.frcmod |
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check URA |
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saveoff URA URA.lib |
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saveamberparm URA URA.parmtop URA.inpcrd |
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savepdb URA URA_gaff.pdb |
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quit |
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