[gmx-users] Regarding pH simulation
jalemkul at vt.edu
Wed Feb 13 14:24:47 CET 2013
On 2/13/13 8:23 AM, Sathish Kumar wrote:
> I want to do simulation of a protein at pH 12.but I was unable
> to do that and I dont know how to set up mdp files for the pH.Can you
> please suggest me how to do.
> thank You.
This question gets asked pretty often (hint: check the archives). The concept
of pH is ill-defined in a classic MD simulation. Without the ability to
actually transfer protons, one approximation you can make is a constant
protonation state of the solute, which reflects the principal state of each
titratable group at the desired pH. All residues with multiple protonation
states can be set however you like with pdb2gmx.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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