[gmx-users] Aspartate at high pH

Valentina Erastova valentina.erastova at durham.ac.uk
Wed Feb 13 13:22:57 CET 2013


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,

Dr Valentina Erastova

Postdoctoral Research Assistant
Department of Earth Sciences
Durham University


+44 786 131 6686

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