Diffusion lammps (efficient_neuronet) History

lammps/lib/qmmm/pwqmmm.c
efficient_neuronetdb1e17197fcfc1b5dc4c472…

Jul 12 2016

fix bug in assigning covalent radii for qm/mm. cleanups. more message tags
69194a748d14
·Axel Kohlmeyer on Jul 12 2016, 20:12.

Jul 8 2016

update lib/qmmm with files from carlo
cbfb07e1a3d1
·Axel Kohlmeyer on Jul 8 2016, 18:05.

Jun 8 2016

update QM/MM coupling interface to the current state of quantum espresso
7e57e0d83407
·Axel Kohlmeyer on Jun 8 2016, 00:24.

Oct 11 2013

integrate QM/MM toplevel code into the distribution
e3d406a7d6b8
·Axel Kohlmeyer on Oct 11 2013, 16:03.