Diffusion lammps (lammps-icms) History

lammps/src/USER-QMMM/fix_qmmm.h
lammps-icmse6ac7757a374310b64cdb4b…

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.

Jan 24 2014

fix compilation of USER-QMMM for 64-bit atom tags
5e9f4c81305f
·Axel Kohlmeyer on Jan 24 2014, 01:46.

Oct 10 2013

add verbosity flag and formalize output
c46d035229f6
·Axel Kohlmeyer on Oct 10 2013, 23:41.

Oct 7 2013

flow of control for QM/MM confirmed. cleanups.
ba6891e9e09f
·Axel Kohlmeyer on Oct 7 2013, 11:38.
set up basic flow of control and remove excess dead code
d94cccd40b4c
·Axel Kohlmeyer on Oct 7 2013, 00:40.

Oct 3 2013

trigger post update hook
5130f5b6a6fb
·Axel Kohlmeyer on Oct 3 2013, 10:48.

Oct 2 2013

small improvement. exchange some coordinates
e8e57d13dd9e
·Axel Kohlmeyer on Oct 2 2013, 22:47.
prepare having two hash tables. fix force conversion.
1b978aad0f80
·Axel Kohlmeyer on Oct 2 2013, 09:02.
add (incomplete) qmmm code as user package
ae7cdb3cb426
·Axel Kohlmeyer on Oct 2 2013, 00:32.