[gmx-users] Lipid forcefield to use with TIP5P/OPLSaa

Vasilii Artyukhov darth.vasya at gmail.com
Mon Apr 21 17:09:31 CEST 2008

Dear GROMACS users,

particularly, those experienced with membrane simulations,

I want to simulate lipid bilayers (e.g., DPPC) in the presence of certain
small solutes, much like what was done in A.K. Sum & J.J. de Pablo, Biophys.
J. 85, 3636 (2003) with DMSO. I'd like to use the TIP5P and OPLS all-atom
parameters for water and other stuff, but there's still the question of what
parameters to use for lipids. I'm aware that I'm supposed to do my own
research on this matter, but it'd still be very nice to have some advice on
the choice of parameters from someone with more experience in these things.

>From what I've managed to figure out of Erik Lindahl's tutorial on the
website, I'm basically encouraged to use either Berger parameters, or the
CHARMM27 forcefield (btw, the ffcharm files aren't present on the new
website, had to search the mailing list for a link to the old version) -
unless I know very well what I'm doing, which I obviously don't presently :)
Berger seems to be commonly used in combination with OPLS; however, I get
the impression that it's supposed to work best with SPC, which doesn't suit
my needs really well. As for CHARMM, I'm not really sure if it's supposed to
mix well with OPLS for solutes, and it also seems to be parametrized for use
with TIP3P, not 5P.

So, if anyone could comment on the above questions or point out some of my
misconceptions, this would be greatly appreciated! :)

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20080421/3e365811/attachment.html>

More information about the gromacs.org_gmx-users mailing list