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68 Commits

Author SHA1 Message Date
Axel Kohlmeyer a93d8dda3c add example input and logfiles for using fix qeq/shielded with pair style reax/c 2019-01-31 14:14:29 +01:00
Axel Kohlmeyer 0b5c273e2d update examples for removal of reax and meam 2018-12-10 15:16:34 -05:00
Axel Kohlmeyer fcfbdb13ab provide new reference outputs for various reaxff examples 2018-03-08 18:10:28 -05:00
Steve Plimpton bf48f3e240
Merge pull request #758 from mkanski/ci-ReaxFF 
Modification of ReaxFF
 2018-01-16 13:04:20 -07:00
Stan Moore b374813104 Add reax example 2018-01-16 08:50:30 -07:00
mkanski e26c170679 Added example and tabulated close-range correction 2018-01-09 15:08:08 +01:00
Steve Plimpton 493873fb93 clean up doc src 2016-10-06 13:00:46 -06:00
sjplimp 2d43f007d1 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14617 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-02-15 18:32:58 +00:00
sjplimp 9ac8547feb git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14616 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-02-15 18:32:42 +00:00
sjplimp bee7ffaee5 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14610 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-02-15 18:06:11 +00:00
sjplimp b1922ae7ca git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14609 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-02-15 18:04:59 +00:00
sjplimp e60ccb6f9a git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13533 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-06 16:45:58 +00:00
sjplimp 819276d7bb git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13532 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-06 16:44:56 +00:00
sjplimp 0ab61a40ca git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13531 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-06 16:44:22 +00:00
sjplimp 07f62aea1a git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13471 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-05-15 19:36:25 +00:00
sjplimp 723da5079a git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13470 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-05-15 19:27:25 +00:00
sjplimp dd122f6a0b git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11411 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-01-30 22:50:33 +00:00
sjplimp abdec3cb5d git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11410 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-01-30 22:49:40 +00:00
sjplimp 80ba6c1f63 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11405 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-01-30 22:03:01 +00:00
sjplimp 31ae0b5456 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11374 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-01-29 15:24:10 +00:00
sjplimp 4845f423d9 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11373 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-01-29 15:22:21 +00:00
sjplimp 796c42ceb4 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11357 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-01-28 22:06:59 +00:00
sjplimp a3d94884fc git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11356 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-01-28 22:06:51 +00:00
sjplimp 8e8151fe35 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11355 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-01-28 21:58:50 +00:00
sjplimp e3cdc31519 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11354 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-01-28 21:57:36 +00:00
sjplimp 31a4282f40 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11172 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-01-07 21:43:31 +00:00
sjplimp 6831bc9d32 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11094 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-12-06 15:15:26 +00:00
sjplimp 05f12d0a82 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10187 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-06-28 22:23:17 +00:00
athomps 9659cf6739 Updated fix reax/c/bonds command to remove time averaging. Update the pair_coeff command to use chemical symbols instead of integers 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9561 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2013-03-04 19:42:18 +00:00
athomps 3ae5083560 Updated fix reax/c/bonds command to remove time averaging. Update the pair_coeff command to use chemical symbols instead of integers 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9560 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2013-03-04 19:19:54 +00:00
athomps edc95d9a42 Added fix_species 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9517 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2013-02-15 21:29:41 +00:00
sjplimp 7ebdff8bbd git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9514 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-02-15 21:00:56 +00:00
sjplimp 2654f62891 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9513 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-02-15 20:19:33 +00:00
athomps 19a0bc490e Updated ReaxFF ZnO citation 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9331 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2013-01-25 20:01:07 +00:00
athomps c8086bffe6 Updated ReaxFF ZnO citation 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9330 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2013-01-25 19:39:24 +00:00
athomps 585eaa3bee Added fix reax/c/bonds 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8051 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2012-05-08 15:49:51 +00:00
athomps f5d54c5ac1 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7988 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-03-28 17:12:09 +00:00
athomps 268a29a99a ffield.reax made identical to ffield.reax.rdx 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7976 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2012-03-23 23:25:46 +00:00
sjplimp 2ab478095e git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7733 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-02-09 16:14:12 +00:00
sjplimp ec06aed001 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7546 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-01-12 19:03:12 +00:00
sjplimp 34c1930201 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7497 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-01-10 01:54:14 +00:00
sjplimp 9a3ab257bd git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7495 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-01-10 01:39:21 +00:00
athomps 2d099c8e7c Added example of nphug 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6920 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2011-09-02 02:45:31 +00:00
athomps 4fa9d24d7e Removed unneeded changes to input scripts 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6090 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2011-05-12 21:31:44 +00:00
athomps 022748a56e Added bond output 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6089 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2011-05-12 21:23:27 +00:00
sjplimp a290cc6874 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5852 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-03-26 23:02:38 +00:00
sjplimp 06737e36b0 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5851 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-03-26 22:44:59 +00:00
sjplimp d8fe7a91f0 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5850 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2011-03-26 22:41:19 +00:00
athomps 3ce83810ef Added README files to subdirectories 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5681 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2011-02-21 19:01:30 +00:00
athomps 355da9b2ec Removed dump files from repository 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5679 f3b2605a-c512-4ea7-a41b-209d697bcdaa
 2011-02-21 17:20:57 +00:00