Does it work for complexes?

[pamellaccar]

Hello!
I can't found in the user manual if the RIP-MD works on complexes or only on single structures.
Thank you in advance!

[Cold7]

Hi @pamellaccar

RIP-MD can be applied to both single and complex structures, covering almost all interactions, except for vdw and coulomb interactions. To optimize time and computational resources, these interactions are exclusively computed for the closest atoms, taking covalent bonds into account (for more information, please refer to Appendix A7: Definition of Coulomb and van der Waals potential interactions).

Furthermore, if you're considering using RIP-MD, I suggest using the latest version of the standalone program, which runs over python3. You can find the updated version here.

If you have any further questions or need assistance with anything else, please don't hesitate to reach out.

Best regards,
Sebastian