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

Marc F. Lensink lensink at scmbb.ulb.ac.be
Tue Apr 22 11:02:01 CEST 2008

On Mon, Apr 21, 2008 at 07:09:31PM +0400, Vasilii Artyukhov wrote:
> 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.

i'm very happily using berger/oplsaa/tip4p.  mind that this means ua
lipid tails and the rest aa, so unless you have a distinct lipid
phase, it's probably not what you want.  personally i'm not (yet)
convinced it's a better combination than berger/gromos/spc, though.


Marc F. Lensink
Centre for Structural Biology and Bioinformatics          CSBB
Université Libre de Bruxelles           marc.lensink at ulb.ac.be
Boulevard du Triomphe - CP 263, B-1050 Brussels, Belgium
tel: +32 2 650 5411  secr: +32 2 650 2013  fax: +32 2 650 5425

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