[gmx-users] amide-capped C-terminus; OPLS force field

Neena Susan Eappen neena.susaneappen at mail.utoronto.ca
Sat Jan 4 03:36:42 CET 2020


I do this by adding amide group at the C-terminus on Pymol, use -ter flag during gmx pdb2gmx command, select None (for C-terminus), N and H in that amide group are automatically recognized as atom types opls 237 and opls 240 respectively. The net charge of system remains neutral.


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