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    Computing interactions in case of atoms' mutations

    Simulation
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    • L
      Leonard last edited by

      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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      • DmitriyMarin
        DmitriyMarin last edited by

        In the function, where you generate permutations, you may try to emit

        emit(SBStructuralEvent::ParticlePositionChanged);
        

        Dmitriy,
        The SAMSON Team, https://s-c.io

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        • L
          Leonard last edited by

          It seems it works. Thanks.

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