[gmx-users] Archaeal lipid packages for Gromos 53A6

[XAvier Periole]

If you want to stick to the GROMOS force field family you'd want to use the gromos-54A7/8
J. Chem. Theory Comput., 2013, 9 (2), pp 1247–1264, 
DOI: 10.1021/ct300874c

CHARMM over-stabilizes helices. 

On Aug 12, 2014, at 5:12 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

> 
> 
> On 8/12/14, 11:08 AM, Wainwright, Josh wrote:
>> Thanks for the prompt response Justin. We are working with protein fragments with between 1 and 3 helices.
>> 
>> I've noticed that Anirban Ghosh made a tutorial based on yours, and he used Gromos43a1 for a GPCR (7 helices) in bacterial membranes (POPC in his case, as opposed to DPPC in your case with the model KALP-15 protein). Do you think 43a1 is a good alternative, or is there any other forcefield you would recommend?
>> 
> 
> 43A1 or 54A7 would probably be better.
> 
>> I've also seen people recommend CHARMM36.
>> 
> 
> CHARMM36 has excellent lipid parameters, better than Berger for most observables.
> 
> -Justin
> 
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> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
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