[gmx-users] bilayer problems and ffG45a
spoel at xray.bmc.uu.se
Thu Jun 9 22:43:38 CEST 2005
On Thu, 2005-06-09 at 23:06 +0300, Itamar Kass wrote:
> On Jun 9, 2005, at 9:57 PM, John Simms wrote:
> > Hi All,
> > I am having a bit of trouble with the a membrane simulation. I am
> > using the ffG45a3 forcefield from the contributions page but after
> > 5ns the lipid surface area approaches 57 A^2, which is below what
> > it should be. Has anyone used this forcefield? Below is my .mdp
> > file and the top file for the a DPPC lipid, the origonal bilayer
> > was from peter tielemans site (dppc64.pdb).
> > If anyone has any suggestions...
> > Many Thanks
> > John
> Hi John, I think Tieleman used GROMOS87 (gmx ff).
And by the way there's also GROMOS2004 (or something like that)
GROMOS 53a5, see http://www.gromacs.org/topologies/force_fields.php
> > _______________________________________________
> > gmx-users mailing list
> > gmx-users at gromacs.org
> > http://www.gromacs.org/mailman/listinfo/gmx-users
> > Please don't post (un)subscribe requests to the list. Use the
> > www interface or send it to gmx-users-request at gromacs.org.
> gmx-users mailing list
> gmx-users at gromacs.org
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
More information about the gromacs.org_gmx-users