Use the sd integrator and specify System as the single temperature coupling group.
integrator = sd tc_grps = System tau_t = 1.0 ld_seed = -1 If you're doing US simulations, then you're probably not going to be looking at dynamic information in any event so you lose nothing by doing velocity Langevin dynamics and at the same time you both eliminate the flying ice cube problem and sample the correct ensemble (this last thing is not done when using separate temperature coupling groups). Chris. -- original message -- I have a system with a lipid bilayer (128 phospolipids), aproximately 30 SOL molecules per lipid, and a small highly charged peptide at certain distance from the bilayer. I want to do a pulling simulation in order to pull the peptide inside the membrane along the z-direction. So, taking into account that I want to explore the differents configurations doing a serie of US simulations, and that in some windows I have the peptide in the water bulk and in others it is inside the hydrophobic core of the membrane (but with some hydration water molecules), I'm wondering about what is the best approach for define the tc-groups..? Peptide Membrane SOL_Ions or Membrane Peptide_SOL_Ions ? Note: when I choose the peptide separately, the temperature fluctuations are high (between 50 and 100K approximately). any comment would be very appreciated. best regards, Facundo -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
