[gmx-users] jointly-couple lipids to theromstat - MARTINI force-field
reach.anirban.ghosh at gmail.com
Thu May 3 13:56:08 CEST 2012
On Thu, May 3, 2012 at 5:17 PM, Weingarth, M.H. <M.H.Weingarth at uu.nl> wrote:
> 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.
> ; 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
> 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
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