Messages

Hi,

I have a question regarding the minimization method in RASPA.

During a minimization, I sometimes encounter a message that says "Too many iterations in tqli", and then RASPA seems stopped.

Is this a warning that indicates that some of my setup is wrong? Can I ignore this message?

Thanks for your help! :)

Thanks for your reply!
I get it.

Best,
Zhao

Hi Professor Dubbeldam,
I wonder is there a specific reason why energies are capped when using CFC (in potentials.c, PotentialValue function)? Is that because CF energies are harder to evaluate than traditional LJ 12-6?

Thanks for your help!!!

Hi Prof. Dubbeldam,
I am using irapsa on Windows. I am curious if iraspa can superimpose two pdb files for visualization. For example, I have one pdb file for the framework and another for the adsorbents generated from RASPA. Can I view them together on Windows?

Thanks,
Zhao