Re: [Rdkit-discuss] How to calculate Lennard-Jones potential by using RDkit?

Hi, a similar question has come up recently on the RDKit mailing list: https://www.mail-archive.com/rdkit-discuss@lists.sourceforge.net/msg08995.html the GetUFFVdWParams() and GetMMFFVdWParams() functions will return the vdW parameters for UFF and MMFF94 force fields, respectively. For UFF

[Rdkit-discuss] How to calculate Lennard-Jones potential by using RDkit?

Hi, All I want to calculate Lennard-Jones potential between a small molecule probe and a atom. How do I get the sigma and epsilon parameters by using rdkit? Best Regards, M.___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net