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mattwthompson avatar ctk3b avatar rmatsum836 avatar

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mtools's Issues

Generalize reading itp files

Currently itp files are read in with the assumption that the file name is the same as the resname, which will fail for water, and most code written by others, molecules with multiple abbreviations, e.g.

emim, NULL = read_charges('../../forcefields/emim.itp')
tfsi, NULL = read_charges('../../forcefields/Tf2N.itp')
charges = dict(emim, **tfsi)

This may require reading the topology file.

make_comtrj is too slow

In hindsight it should be written to do all frames of a given residue at once instead of doing a residue loop inside of a frame loop

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