import QM/MM example input for mechanical coupling
494f11d42a07
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Authored by Axel Kohlmeyer <akohlmey@gmail.com> on Oct 11 2013, 16:02.

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import QM/MM example input for mechanical coupling

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Axel Kohlmeyer <akohlmey@gmail.com>

Oct 11 2013, 16:02

Pushed

junge

Oct 6 2016, 16:49

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Axel Kohlmeyer <akohlmey@gmail.com> committed rLAMMPS494f11d42a07: import QM/MM example input for mechanical coupling (authored by Axel Kohlmeyer <akohlmey@gmail.com>).Oct 11 2013, 16:02

		Path
A	(dir)	lib/qmmm/example1/
A	(dir)	lib/qmmm/example1/mm-master/
A		lib/qmmm/example1/mm-master/data.water
A		lib/qmmm/example1/mm-master/water.in
A	(dir)	lib/qmmm/example1/mm-slave/
A		lib/qmmm/example1/mm-slave/data.single_water
A		lib/qmmm/example1/mm-slave/water_single.in
A	(dir)	lib/qmmm/example1/qm-pw/
A	(dir)	lib/qmmm/example1/qm-pw/pseudo/
A		lib/qmmm/example1/qm-pw/pseudo/H.pbe-van_ak.UPF
A		lib/qmmm/example1/qm-pw/pseudo/O.pbe-van_bm.UPF
A		lib/qmmm/example1/qm-pw/water.in
A		lib/qmmm/example1/qmmm.inp