On 12/1/19 5:28 AM, Shreyas Kaptan wrote:
Hi. I would not say that it is completely unrealistic/unphysical. Especially, the Electrostatic part. If within two subgroups, you could show that there is systematic repulsive or attractive potential, that could lead to some hypothesis about how they interact (e.g. pushing/pulling). Of course, this is only true of ratios of decomposed energies that are large proportions of the total energy, as smaller portions might not be really significant indicators of strong interactions.
I would argue that such an outcome is equally likely to be an indicator of a force field error as it is some real behavior. The problem with all such decomposition is - there is no verifiable target data (QM or empirical) that can tell you which is true. This is why the individual quantities have no meaning. Total interaction energy is a quantity that you can get from QM very easily and is therefore valid target data - CHARMM uses this and the origins of OPLS were the same. Other force fields do not necessarily target such information so the total interaction energy with those models is questionable.
-Justin -- ================================================== Justin A. Lemkul, Ph.D. Assistant Professor Office: 301 Fralin Hall Lab: 303 Engel Hall Virginia Tech Department of Biochemistry 340 West Campus Dr. Blacksburg, VA 24061 jalem...@vt.edu | (540) 231-3129 http://www.thelemkullab.com ================================================== -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
