It needs to also remove the cmaps check here to handle Amber19SB topologies
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if (struct.urey_bradleys or struct.impropers or struct.cmaps or |
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struct.trigonal_angles or struct.pi_torsions or |
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struct.out_of_plane_bends or struct.stretch_bends or |
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struct.torsion_torsions or struct.multipole_frames): |
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if (struct.trigonal_angles or struct.pi_torsions or |
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struct.out_of_plane_bends or struct.torsion_torsions or |
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struct.multipole_frames or struct.stretch_bends): |
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raise TypeError('AmberParm does not support all of the ' |
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'parameters defined in the input Structure') |
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# Maybe it just has CHARMM parameters? |
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raise TypeError('AmberParm does not support all of the parameters ' |
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'defined in the input Structure. Try ChamberParm') |
Test code
# Read a GROMACS topology file with Amber19SB ff
com_top = parmed.load_file('topol.top')
com_amb_prm = parmed.amber.AmberParm.from_structure(com_top)
com_amb_prmHappy to open a PR
Mario S.
It needs to also remove the
cmapscheck here to handleAmber19SBtopologiesParmEd/parmed/amber/_amberparm.py
Lines 289 to 300 in 252c5ba
Test code
Happy to open a PR
Mario S.