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Last active October 4, 2016 14:24
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building a system
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gistfile1.md 
In [40]: from htmd import *
In [41]: mol = Molecule('3PTB')
In [42]: mol.filter('protein')
In [43]: smol = solvate(mol)
In [44]: smol.chain
Out[44]: array(['A', 'A', 'A', ..., 'W', 'W', 'W'], dtype=object)
In [45]: bmol = charmm.build(smol, saltconc=0.15, outdir='/tmp/test/')
In [46]: bmol.chain
Out[46]: array(['A', 'A', 'A', ..., 'I', 'I', 'I'], dtype=object)
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