qmmm
lammm-master-deprecated81879899299d9a62929922e…

Jul 13 2016

update README file for QM/MM library
1e59f6f1182d
·Axel Kohlmeyer on Jul 13 2016, 19:45.
include QM/MM lib folder makefile for intel compilers and MPI
f3047583bf19
·Axel Kohlmeyer on Jul 13 2016, 19:43.

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

various little updates and local changes
e88b2465e783
·Axel Kohlmeyer on Jun 15 2014, 13:15.

some clarifications to QM/MM interface code
ce7397773269
·Axel Kohlmeyer on Apr 1 2014, 13:49.

add README file for qmmm lib.
1075b8356b66
·Axel Kohlmeyer on Oct 11 2013, 17:39.
update to ignore non-existing include files
2c5dc25d0548
·Axel Kohlmeyer on Oct 11 2013, 17:38.
remove unsupported files
2f8acde01773
·Axel Kohlmeyer on Oct 11 2013, 16:32.
input file cleanup
cddfed139657
·Axel Kohlmeyer on Oct 11 2013, 16:27.
include EXTRAMAKE definition
1f79cdb91370
·Axel Kohlmeyer on Oct 11 2013, 16:25.
integrate QM/MM toplevel code into the distribution
e3d406a7d6b8
·Axel Kohlmeyer on Oct 11 2013, 16:03.
import QM/MM example input for mechanical coupling
494f11d42a07
·Axel Kohlmeyer on Oct 11 2013, 16:02.
fix bug in parser for verbose flag
0aad8f682d46
·Axel Kohlmeyer on Oct 11 2013, 00:39.

add verbose flag
5373ea31f114
·Axel Kohlmeyer on Oct 10 2013, 23:25.
include output of working directories and properly export the write API
c787e982704f
·Axel Kohlmeyer on Oct 10 2013, 19:15.
add API for writing out the configuration and handle overwriting flags cleanly
4d8913a6f7ac
·Axel Kohlmeyer on Oct 10 2013, 18:23.

add comments to qm/mm library
c1b6c3528a6d
·Axel Kohlmeyer on Oct 6 2013, 16:32.

put global qm/mm configuration variable into library
2c726d2de9b1
·Axel Kohlmeyer on Oct 2 2013, 00:32.
add qmmm library support
4a29c877f44a
·Axel Kohlmeyer on Oct 2 2013, 00:12.