Jan Rezac

icon indicating a website link http://rezacovi.cz/science/index.html

icon company Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences icon location Prague, Czech Republic icon location Computational chemist

Results 2 comments of Jan Rezac

Questions regarding some specific parameters

Please keep the PM8 model in the code - I'm using it for my parametrization experiments and it will turn into a real PM8 in the future. Keeping it in...

Questions regarding some specific parameters

I do have an interface to MOPAC in my Cuby framework ( http://cuby4.molecular.cz/) where the rotor approximation can be applied (using the keyword 'thermo_low_mode_fix'). At the moment, this may be...