[gmx-users] OPLS-ff topology file for modified residue procedure?

Neena Susan Eappen neena.susaneappen at mail.utoronto.ca
Tue Jun 18 13:35:42 CEST 2019

Hello gromacs users,

For MD simulations of a peptide in vacuum, I want to find OPLS force field compatible parameters for modified alanine residue in the peptide (with the carbonyl oxygen protonated .i.e. enol tautomer of peptide bond). Such a protonation site is possible in gas phase.

I was wondering do I use the mktop program suggested by gromacs to generate it?

Thank you,

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