Hello gromacs users, I want to thoroughly learn how OPLS parameters were found for modified aminoacids (for instance aspartic acid versus neutral aspartic acid). I am currently having unluck using DFT for parameterization.
Any help appreciated, Neena ________________________________ From: Neena Susan Eappen Sent: Wednesday, July 31, 2019 11:54 PM To: [email protected] <[email protected]> Subject: [gmx-users] OPLS parameterization for a modified aminoacid Hello gromacs users, Do I use this reference for the procedure to find OPLS parameters for a modified aminoacid? Kaminski, G.A., Friesner, R.A., Tirado-Rives, J., Jorgensen, W.L.: Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides †. J. Phys. Chem. B. 105, 6474–6487 (2001). Many thanks, Neena Graduate Student -- 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 [email protected].
