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Not all bond type considered for cutoff calculation #3442

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fweik opened this issue Jan 30, 2020 · 0 comments · Fixed by #3443
Closed

Not all bond type considered for cutoff calculation #3442

fweik opened this issue Jan 30, 2020 · 0 comments · Fixed by #3443
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Bug Core
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Espresso 4.1.3

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@fweik
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fweik commented Jan 30, 2020

The calculation of the required cutoff for bonded interactions does not consider all bond
types that should be taken into account. The cutoff is calculate in double recalc_maximal_cutoff_bonded() in bonded_interaction_data.cpp:26, that calculation is
at least missing the Harmonic_dumbbell_bond and the Quartic_bond.
@jngrad jngrad added this to the Espresso 4.1.3 milestone Jan 30, 2020
@fweik fweik mentioned this issue Jan 30, 2020
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@kodiakhq kodiakhq bot closed this as completed in #3443 Jan 30, 2020
kodiakhq bot added a commit that referenced this issue Jan 30, 2020
@kodiakhq
Bond cutoff (#3443)
780c7fd 
Fixes #3442

Description of changes:
 - Define and consider cutoff for all bond types.
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Bond cutoff
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@fweik @jngrad