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Add a (contrived) molecular example for USER-QUIP

Authored by Max Veit <maxdveit@gmail.com> on Jul 22 2017, 02:33.

Description

Add a (contrived) molecular example for USER-QUIP

This example showcases the use of different 'special_bonds' settings for
different pair styles, so quip gets all the bonded neighbours but lj can
exclude them if it needs to.

The results have been checked against a pure quip implementation of the
potential; the expected lammps output is included.

DISCLAIMER: This example mixes parameters for methane and silane and is
NOT intended to be a realistic representation of either system.

Details

Committed
Max Veit <maxdveit@gmail.com>Jul 22 2017, 02:33
Pushed
jungeOct 19 2017, 09:53
Parents
rLAMMPS52a1c54d500e: support QUIP wrapper API version query, relax hybrid restriction to allow…
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Max Veit <maxdveit@gmail.com> committed rLAMMPS4e0a249e2779: Add a (contrived) molecular example for USER-QUIP (authored by Max Veit <maxdveit@gmail.com>).Jul 22 2017, 02:33