Hi Shima,
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.
Cheers
Tom
Shima Arasteh wrote:
Is this FF available for others to use?
Thanks.
Sincerely,
Shima
------------------------------------------------------------------------
*From:* Thomas Piggot <[email protected]>
*To:* Discussion list for GROMACS users <[email protected]>
*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
(http://pubs.acs.org/doi/abs/10.1021/jp207013v).
Cheers
Tom
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 , [email protected]
<mailto:[email protected]> wrote:
>
>> Date: Tue, 22 May 2012 13:49:48 +0100
>> From: Thomas Piggot <[email protected] <mailto:[email protected]>>
>> Subject: Re: [gmx-users] forcefields for lipids
>> To: Discussion list for GROMACS users <[email protected]
<mailto:[email protected]>>
>> Message-ID: <[email protected]
<mailto:[email protected]>>
>> 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.
--
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--
Dr Thomas Piggot
University of Southampton, UK.
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