breogan
Dear all,
I am carrying out a batch refinement of a crystal desolvation. I am trying to follow how the occupancy and position of the solvent molecules inside a porous crystal evolve due to a thermal treatment.
When the occupancy of the solvent molecules is low they tend to approach the remaining atoms in the structure. I am using AI_Anti_Bump to avoid this.
My group has recently upgraded the version of Topas from 4.2 to 6. Surprisingly, when I use Topas 6, AI_Anti_Bump seems to have an effect in many parameters, for example in the cell parameters or the occupancy, which show sharp steps in their evolution with the temperature instead of the smooth evolution that they showed before with Topas 4.2.
Does anyone know why the change to Topas 6 has an impact on AI_Anti_Bump?
What else can be happening?
Any alternative approach to AI_Anti_Bump?
Regards,
Breogan
breogan
Hi All,
It seems that AI_Anti_Bump was provoking the system to get stucked in a local minima. Following the kind indications of Alan I have tried line_min and continue_after_convergence, which have solved the problem by reaching the absolute minimum in several of the batches I was running.