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7 Commits

Author SHA1 Message Date
Axel Kohlmeyer 7d0d701eaf add reference outputs for QUIP/GAP example 2017-07-28 16:05:16 -04:00
Axel Kohlmeyer 85120842dd update QUIP examples to closer match typical LAMMPS examples 2017-07-28 15:20:33 -04:00
Max Veit 1afab981b0 Clarified some points in in.molecular example 2017-07-22 14:40:33 +01:00
Axel Kohlmeyer 1af937e99d Update in.molecular 
- expand comments to provide more details on the choice of exclusion settings
- comment out dump file generation
 2017-07-21 22:00:29 -04:00
Max Veit 4e0a249e27 Add a (contrived) molecular example for USER-QUIP 
This example showcases the use of different 'special_bonds' settings for
different pair styles, so quip gets all the bonded neighbours but lj can
exclude them if it needs to.

The results have been checked against a pure quip implementation of the
potential; the expected lammps output is included.

DISCLAIMER: This example mixes parameters for methane and silane and is
NOT intended to be a realistic representation of either system.
 2017-07-22 01:33:15 +01:00
A Bartok-Partay fd16118cbb removed dump_modify command 2016-10-06 12:02:41 +01:00
sjplimp cb912c1954 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13150 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-02-24 16:28:56 +00:00