Hello - I have a new potential written in Python that I am using with XPLOR-NIH. In the potential, I have some book-keeping that is expensive and cached.
No reason to calculate this druing each iteration of the minimization, so I would like to use a tolerance mechanism ( just like the Non_bonded Lists ) My question is: Is there any support or access for this in IVM? If not - more for the wish list I suppose: Ideally a flag that gets set when tolerance has been broken ( ie, molecules moved in position > tolerance ) or a virtual function that I can overload. Thanks
