[gmx-users] G53a6 parameterization for DPPC

Marc F. Lensink lensink at bigre.ulb.ac.be
Tue Sep 2 11:49:24 CEST 2008

On Tue, Sep 02, 2008 at 09:48:58AM +0200, Ángel Piñeiro wrote:
> My conclusion is that this parametrization should not be used, at least for
> DPPC bilayers
 and I would question also the use of DMPC with G53a6...
> although I am not sure with this lipid. I want to ask for advice from
> experts in bilayers to confirm all this. Assuming that all is true, what

take tieleman's files if you want united-atom lipids.  take berger
parameters and re-parameterize the head group if you need all-atom
head groups.  completely reparameterize your lipid if you want an
all-atom lipid with proper area per lipid.  alternatively you could
use isotropic pressure coupling and hope that the referees don't mind,
or apply a positive surface tension like the charmm people.


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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