[gmx-users] Sphingomyelin parameters

Tsjerk Wassenaar tsjerkw at gmail.com
Mon Jul 16 08:29:55 CEST 2007

Hi DJ,

In addition to Marks pointers, the sphingos are tough little bastards
(pardon me), in terms of parameterization. There are people working on
parameters which are probably more experienced with parameterization,
and it's not without reason that good parameters have not yet been
made available.
However, I've seen a study using MD on sphingomyelin, with parameters
fiddled in the same way you did. You can try to dig the literature,
but don't set your hope on getting correct behaviour (e.g. a correct
area per lipid).



On 7/13/07, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
> Jian Dai wrote:
> > Hi, everyone:
> > I'm trying to get the force field for sphingomyelin by modifying the
> > force filed of DPPC from Dr. Peter Tieleman's website.
> > But for LJ pairs, there's no description for LC2--OA, N--LP2, N--LH1
> > and  OA--LH1 in the [pairs] section from lipid.itp. Where can I get the
> > parameters for these pairs?
> Check out http://wiki.gromacs.org/index.php/Parameterization and
> http://wiki.gromacs.org/index.php/Force_Fields
> Mark
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623

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