In this article: http://ambermd.org/antechamber/gaff.pdf, in Table-7, authors have calculated "intermolecular energy" of a molecule set. I wonder how can I calculate this energy by using gaussian09 and amber-17? Is there any tutorial ? or what is the way for this? I need to calculate this energy to prove my "new force field parameters are correct" but I really don't know this. Thank you.

  • $\begingroup$ Did you read the materials and methods section of the pdf you linked to? $\endgroup$ – Buck Thorn May 11 '19 at 17:47
  • $\begingroup$ Yes, and I tested them too but I really couldn't understand how to do it.Because when I calculate relative energy I found positive delta G result but in the article somehow all delta G values are negative. I did pes scan and restrain scan with sander. $\endgroup$ – Baris Vvolf May 11 '19 at 21:06
  • $\begingroup$ I'm voting to close this question as off-topic because it is a question about software and not chemistry. $\endgroup$ – Jon Custer May 13 '19 at 15:52
  • $\begingroup$ I don't think this should have been closed as a homework, or as a software question (I question the validity of this close reason, but that is a topic for another time). Creation & validation of force fields is a task performed in chemistry and should be equally on topic as Qs about distillation. However, this Q lacks a lot of context and is either too broad, or too unclear. Please add what you have done, what your results of this approach are and why you think they are wrong, and what you would have expected. And I don't consider 'theirs are negative and mine are positive' as enough context. $\endgroup$ – Martin - マーチン May 14 '19 at 10:19