<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Dear All,</span></div><div><span></span> </div><div><span>In the on-line tutorial of <strong>Justin Lemkul </strong>(<a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/index.html">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/index.html</a>) for both lysozyme and the umbrella sampling, in the npt.mdp, there is "tc-grps = Protein Non-Protein ; two coupling groups".</span></div><div><span></span> </div><div><span>In the system of lysozyme, the system contains protein, SOL and CL-. In the system of umbrella sampling, the system contains protein, SOL, Na+ and CL-.</span></div><div><span></span> </div><div><span>Correspondingly will you please explain to me how "Non-Protein" group should be
defined?</span></div><div><span></span> </div><div><span>Cheers,</span></div><div><span></span> </div><div><span>Acoot</span></div> </div></body></html>