11 Commits

Author	SHA1	Message	Date
Axel Kohlmeyer	fa23218aa8	update ch2lmp README for recent changes and strip trailing whitespace	2016-06-13 15:25:26 -04:00
Axel Kohlmeyer	111777c6f6	Fix off-by-one bug reported on lammps-users ... This fixes an off-by-one bug in the atom type validation check. Closes #91. It also enables type and style hints by default and replaces the -charmm command line flag with -nohints flag (to turn them off). Hints are also added to section headers. Add a brief minimization to example input template. Step patch level version to 1.8.3.	2016-06-13 14:31:30 -04:00
Axel Kohlmeyer	7e1972ef8b	add message about changes	2016-01-14 22:41:05 -05:00
Axel Kohlmeyer	a1e6d7d24f	add a warning, if parameters for nonbonded are missing.	2016-01-14 22:33:27 -05:00
Axel Kohlmeyer	dc40129746	support marker IMPROPERS in addition to IMPROPER ... CGenFF/Charmm-GUI generated parameter files and other recent CHARMM parameter files seem to be using the marker IMPROPERS instead of IMPROPER. with this change, both are recognized and translated to the same number (4).	2016-01-14 19:20:59 -05:00
Axel Kohlmeyer	c7f5f10c92	removed symlink	2013-02-20 12:54:51 +01:00
sjplimp	b67b7cb706	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3144 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2009-09-04 15:02:22 +00:00
sjplimp	6700000007	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1559 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2008-03-01 00:06:37 +00:00
sjplimp	9e0c6fab7a	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@965 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2007-10-05 17:27:10 +00:00
pscrozi	b8fdf06262	Bug fix from Pieter in 't Veld for charmm2lammps.pl script. Changed AddMass() to use correctly. ... git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@211 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2007-01-09 15:05:41 +00:00
sjplimp	60c7f745b9	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@27 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2006-09-27 19:51:49 +00:00