Diffusion lammps (master) History

lammps/src/USER-QMMM/fix_qmmm.cpp
mastera6eb7d0227923cc063b2e2f…

Jul 25 2016

no need to use a cast on atom->ntypes
a6eb7d022792
·Axel Kohlmeyer on Jul 25 2016, 15:07.
formatting and comment cleanup in fix_qmmm to be more consistent with LAMMPS
0f9c14485a93
·Axel Kohlmeyer on Jul 25 2016, 12:50.
USER-QMMM enhancement from carlo cavazzoni that moves computation from MM to QM…
7ce10e8a9ebe
·Axel Kohlmeyer on Jul 25 2016, 12:46.

Jul 12 2016

more cleanup and bugifxes for fix qmmm. use proper indexing by atom tag.
bbb642bfb724
·Axel Kohlmeyer on Jul 12 2016, 23:51.
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

significantly simplify and clean up EC support code in fix qmmm. reduce memory…
7b1ace6890c9
·Axel Kohlmeyer on Jul 8 2016, 15:53.
first pass of refactoring for fix qmmm.
511c8f202148
·Axel Kohlmeyer on Jul 8 2016, 01:18.
import code for fix qmmm as provided by carlo & co.
f18138ccacdd
·Axel Kohlmeyer on Jul 8 2016, 01:15.

Oct 30 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7…
354e20f43157
·sjplimp on Oct 30 2015, 21:04.

Dec 2 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12814 f3b2605a-c512-4ea7…
aeb7fec23aa9
·sjplimp on Dec 2 2014, 03:15.

Apr 4 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11708 f3b2605a-c512-4ea7…
f25352e867d2
·sjplimp on Apr 4 2014, 22:02.