[gmx-users] Aspartate at high pH

[Valentina Erastova]

Hello!

I am simulating Aspartate at pH > 10, so it needs to be fully deprotonated (COO-, COO- and NH2).

pdb2gmx allows to easily set side chains to be deprotanted, but is there a straightforward way to make NH2, not NH3+?

Thank you very much!


Kind regards,
Valentina

__________________________
Dr Valentina Erastova

Postdoctoral Research Assistant
Department of Earth Sciences
Durham University

Editor-in-Chief,
Kaleidoscope

+44 786 131 6686