Home   Manual

Force fields for geometry optimization

Hello! I am trying to construct a peptide in Avogadro, and so far I have found the software to work great for my needs. I am interested in using a specific forcefield for my file. Is there a way to input a different force field than the ones provided? Thanks!

At the moment, no. Support for using different force fields will be finished in Avogadro 2 by the end of the summer.

1 Like

Oh, I should ask… are there particular force fields / programs you’d like to see?

We are working with the CHARMM36 forcefield. Since we have to edit our peptide sequence, I would like to use the “optimize geometry” setting, but since it will be a slightly different forcefield I’m worried that the calculation of bond angles and lengths will differ. Thanks for reaching out!