Computing interactions in case of atoms' mutations

  • 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) {

    Is there a way to send a signal in case of mutations to reevaluate forces and energies in that case?


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


  • It seems it works. Thanks.

Log in to reply

Looks like your connection to SAMSON Connect - Forum was lost, please wait while we try to reconnect.