On Thu, May 3, 2012 at 5:17 PM, Weingarth, M.H. <[email protected]> wrote:
> Hello, > > I am a bit confused by a comment which I find in all MARTINI example > md.mdp scripts concerning the tc-groups : > > It is stated there to couple groups separately: > > << MARTINI -Normal temperature and pressure coupling schemes can be used. > It > ; is recommended to couple individual groups in your system seperately>> > > I am simulating a mixed dppc:dppg membrane (see below my parameters). Even > these two different lipids-types should be coupled separately? (and how > about Na+ (Qd particles) and water - also separately?) > > I would greatly appreciate any comment on this issue. > > Thanks a lot > Markus > > > > my parameter: > ; Temperature coupling: > tcoupl = berendsen > ; Groups to couple separately: > tc-grps = DPPC DPPG W NAA Protein > > Generally in membrane protein simulations different coupling groups are used to increase the accuracy of the calculations (more realistic). In your system you can make make three groups: Protein, Lipids(DPPC+DPPG) and Sol+Ions(Na+Qd) -Anirban > > > > -- > gmx-users mailing list [email protected] > 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 [email protected]. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
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