From: Jérôme Hénin (jerome.henin_at_uhp-nancy.fr)
Date: Fri Jul 16 2004 - 05:00:03 CDT
How is pH described in the framework of a molecular mechanics force field ?
By the protonation state of acidic/basic groups, which doesn't change
throughout a simulation.
This should answer your question.
PS : You can find discussions on related topics in the archives of this
Xin Chen wrote :
>Dear NAMD developers and users,
>I wonder if there is a method in NAMD that I can do constant pH simulation
>for protein? I want to study the properties of a protein at a certain pH
>value. Thank you very much.
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:38:47 CST