Computing interactions in case of atoms' mutations
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I have an app that generates mutations (e.g. some Silicon become Carbon) and I minimize the structrures. However, for efficiency the energy and forces are not recomputed in if the atoms positions do not change, since I have at the begining of
UpdateInteractions():if ((*particleSystem)->getNumberOfChangedPositions() == 0) { return; }Is there a way to send a signal in case of mutations to reevaluate forces and energies in that case?
Thanks.
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In the function, where you generate permutations, you may try to emit
emit(SBStructuralEvent::ParticlePositionChanged);
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