[gmx-users] PH of system

Justin Lemkul jalemkul at vt.edu
Mon Dec 21 13:52:55 CET 2015

On 12/20/15 11:36 PM, Sana Saeed wrote:
> hi gmx usershow would i know the PH of the system, and how to manage the value of PH, WHAT should i CHANGE to simulate a system at PH =2

Check the archive; this comes up all the time.  Short answer: you can't really 
claim that any constant topology system without hydronium actually has a pH 
value.  What you can say is that you have protonated all relevant molecules at 
their predominant form at a given pH.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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