Martin Kulke

Thanks Jérôme, let me know if I shall clarify anything in the code. ________________________________ From: Jérôme Hénin ***@***.***> Sent: Thursday, October 27, 2022 5:26 PM To: jhenin/qwrap ***@***.***> Cc: Kulke,...

Hi Jérôme, At small simulation times, the two algorithms do give the same result. But, the heuristic scheme will fail if atoms moved several boxes away from the original simulation...

Oh, sorry. I thought that moving back to a previous version meant that you used the heuristic method, but I see now that the code is more similar to the...