[gmx-users] forcefields for lipids
t.piggot at soton.ac.uk
Tue May 22 19:45:12 CEST 2012
Yes, the phospholipid parameters are available to use. I am currently in
the process of uploading them to the Lipidbook website. If you check
this website soon they should be available to download (DPPE and POPE
parameters and bilayers are already there). For accessing them on
Lipidbook the name of the force field is the GROMOS-CKP lipid force
field. The parameters are consistent for use with the GROMOS 53A6 and
GROMOS 54A7 protein force fields for simulating membrane proteins
systems. I should also note that the Kukol DMPC and DPPC parameters
(http://pubs.acs.org/doi/abs/10.1021/ct8003468) are also consistent with
these phospholipid parameters, if you wish to simulate mixed lipid bilayers.
Shima Arasteh wrote:
> Is this FF available for others to use?
> *From:* Thomas Piggot <t.piggot at soton.ac.uk>
> *To:* Discussion list for GROMACS users <gmx-users at gromacs.org>
> *Sent:* Tuesday, May 22, 2012 7:39 PM
> *Subject:* Re: [gmx-users] forcefields for lipids
> Thanks Joakim,
> I will be very interested to see how these different lipids behave. This
> looks like it could be a really useful force field. We have also
> developed some parameters for PE, PG and Cardiolipin lipids which you
> might want to have a look at (for comparison with your ongoing parameter
> development). Details regarding the behaviour of these lipids are in the
> supporting info of this paper
> Joakim Jämbeck wrote:
> > Hi Tom,
> > we have parameters for unsaturated tails now as well as for PE lipids
> ready for use, the manuscript for these have been submitted.
> > PG and PS lipids are on the way and parameters for cholesterol and
> sphingomyelin are finished now and the manuscript should be finished
> relatively soon.
> > Best,
> > J
> > On May 22, 2012, at 15:40 , gmx-users-request at gromacs.org
> <mailto:gmx-users-request at gromacs.org> wrote:
> >> Date: Tue, 22 May 2012 13:49:48 +0100
> >> From: Thomas Piggot <t.piggot at soton.ac.uk <mailto:t.piggot at soton.ac.uk>>
> >> Subject: Re: [gmx-users] forcefields for lipids
> >> To: Discussion list for GROMACS users <gmx-users at gromacs.org
> <mailto:gmx-users at gromacs.org>>
> >> Message-ID: <4FBB8B6C.70101 at soton.ac.uk
> <mailto:4FBB8B6C.70101 at soton.ac.uk>>
> >> Content-Type: text/plain; charset="ISO-8859-1"; format=flowed
> >> Hi Joakim,
> >> I am interested to know what other lipids this force field has been
> extended to include. Do you have parameters for unsaturated lipid tails
> and other classes of phospholipid (such as PE and PG)?
> >> Cheers
> >> Tom
> -- Dr Thomas Piggot
> University of Southampton, UK.
> gmx-users mailing list gmx-users at gromacs.org
> <mailto:gmx-users at gromacs.org>
> Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org
> <mailto:gmx-users-request at gromacs.org>.
> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
Dr Thomas Piggot
University of Southampton, UK.
More information about the gromacs.org_gmx-users