[gmx-users] OPLS parameterization for a modified aminoacid

[Neena Susan Eappen]

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: gromacs.org_gmx-users at maillist.sys.kth.se <gromacs.org_gmx-users at maillist.sys.kth.se>
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