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Ran 03 Jul 2017 06:57PM UTC

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Committed 03 Jul 2017 07:00PM UTC coverage: 70.745% (-0.1%) from 70.871%

Job # 18.1

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push

travis-ci

Committed by

mpurg

Commit Message

Major changes to ffld parsing/conversion.

I reverted to the "resname.ATOMNAME" format for atom_types (Q6 will not
support character lengths > 8).
This will produce bigger parameter files since each topology element will have
it's own parameter definition. Cleaner format though, imo.

Fixed the tests and added a ffld14 test (ffld11 is anyhow deprecated and
cannot be used with non-ancient Schrodinger suites).

Added a Q to Gromacs conversion script in the form of a Ipython
Notebook (docs/examples/q2gmx/q2gmx.ipynb).

Renamed 'periodicity' to 'multiplicity' throughout the code.

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