[gmx-users] simulating the effect of Ph

Justin A. Lemkul jalemkul at vt.edu
Sat Apr 17 13:40:03 CEST 2010

Bharath.K. Chakravarthi wrote:
> hello all...
> i know simulating the effect of temperature and pressure on the protein....
> is there any way to study the effect of Ph on the system....

That is a complex question, but there are a number of useful discussions about 
this in the list archive.  The short answer is "not really," but you may be able 
to derive some useful information from altering the protonation state of certain 
residues in your protein structure using the interactive options of pdb2gmx. 
Some other useful information:



> -- 
> Bharath.K.Chakravarthi
> Ph:9535629260


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list