DNA

Hi Matt and John, Thank you for the information. I see the RDKit issue you mention. As for OpenMM (and ParmEd), I managed to get them working on a Summit-style...

Hi J-wags, Thank you so much for your answer. I am relieved to hear that I wasn't missing something embarrassingly obvious! I am glad to hear that this capability is...

Hi Folks, Thank you so much for your recommendations! I just wanted to write a quick note that I am pecking away at this. So far I have managed to:...

Hi Folks, Sorry for the delay! I have been slowly pecking away at this. I have managed to parameterize canonical amino acids as well as post-translationally modified amino acids then...

Thank you both so much @j-wags, @davidlmobley, and @mattwthompson! The Parmed approach worked!!! This is super exciting! Using that approach, I was able to: - iterate through the atoms and...