[gmx-users] forcefields for lipids
t.piggot at soton.ac.uk
Wed May 16 15:25:26 CEST 2012
In addition to the ones already mentioned (CHARMM, GAFF/AMBER, Berger,
OPLS-AA) there are several united-atom GROMOS based lipid forcefields
(43A1-S3, 53A6L/54A7, 53A6 Kukol, etc.). The Lipidbook website is a
useful place to find lots of lipid parameters in one location:
The choice of force field will depend upon what you wish to simulate.
With PC lipids there are more force fields available compared to other
phospholipids, so your choice of lipid may dictate your choice of force
field. Additionally some of the available lipid force fields may work
well for one type of lipid but not another. Finally if you have a
membrane-protein system you also need to consider the combination with
an appropriate protein force field.
Peter C. Lai wrote:
> Off the top of my head:
> There are the Berger lipids for the gromos FFs (Justin's tutorial)
> There was a B2 Adrenergic receptor paper that used Amber.
> and of course Martini appears to be everyone's favorite coarse grain FF.
> The literature search shall be left as an exercise for the reader.
> (You can even use google to search this mailing list or mirrors of it)
> On 2012-05-16 05:59:22AM -0700, Shima Arasteh wrote:
>> Dear gmx users,
>> Which force fields are suggested for lipids? Except CHARMM, any other forcefields?
>> Anybody may suggest me articles in this about?
>> Thanks in advance
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Dr Thomas Piggot
University of Southampton, UK.
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