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Feature: AIREBO parametrize cutoff switching

Description

Feature: AIREBO parametrize cutoff switching

In #514 it has been raised that the switching function that
ensures a smooth transition to the cutoff is only correct if
cutlj = 3.0. This patch gives users an opportunity to configure
the switching function together with the cutoff by specifying
the start of the transition region. Behaviour in the default case
remaing unchanged.
This allows users to specify larger cutoffs than 3 (which used to
have no effect) and get correct cutoff behaviour for values less
then 3.

Details

Committed
Markus Hoehnerbach <hoehnerbach@aices.rwth-aachen.de>Jul 5 2017, 15:11
Pushed
jungeOct 19 2017, 09:53
Parents
rLAMMPS74d63c24fd34: Fix AIREBO missing derivative in bondorderLJ
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Event Timeline

Markus Hoehnerbach <hoehnerbach@aices.rwth-aachen.de> committed rLAMMPS7e42af18bc68: Feature: AIREBO parametrize cutoff switching (authored by Markus Hoehnerbach <hoehnerbach@aices.rwth-aachen.de>).Jul 5 2017, 15:11