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Messages - zhaoli2023

#1
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! :)
#2
Thanks for your reply!
I get it.

Best,
Zhao
#3
Simulation algorithms and theory / about CFCMC potential
December 20, 2019, 04:48:57 AM
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!!!
#4
General / Superimposing pdb files using iRASPA
September 19, 2019, 09:32:06 AM
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