Commit Graph

4 Commits

Author SHA1 Message Date
85120842dd update QUIP examples to closer match typical LAMMPS examples 2017-07-28 15:20:33 -04:00
1afab981b0 Clarified some points in in.molecular example 2017-07-22 14:40:33 +01:00
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
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