Dear Gromacs users, I am new on Gromacs and in general on MD simulations. I am interested on simulating a POM (polyoxometallate) molecule in a water box. I could already find in literature works dealing with POM: - J. Phys. Chem. A 2005, 109, 1216-1222, Phys. Chem. Chem. Phys., 2008, 10, 6940–6953, J Comput Chem 32: 240–247, 2011, Chem. Eur. J. 2016, 22, 15280 – 15289.
By looking on those works, I could easily find the Lennard Jones parameters for the non bonded interactions. *However, I could not find the parameters for the bonded interactions.* Do I need such parameters? In case, how can I find them? Because by looking to this paper, Chem. Eur. J. 2016, 22, 15280 – 15289, I will likely use AMBER99 force field which it does not include any parameters for such "exotic" molecule. Thanks a lot. Paolo -- Paolo Costa, Ph.D. Postdoctoral Researcher Department of Chemistry and Biomolecular Sciences University of Ottawa 10 Marie Curie, Ottawa, ON K1N 6N5, Canada Room number: DRO 326 (D'Iorio Hall) -- 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.
