[gmx-users] How to calculate number of cholesterol molecules

[Antonio Baptista]

On Thu, 1 Jun 2017, Justin Lemkul wrote:

>
>
> On 6/1/17 4:27 PM, Archana Sonawani-Jagtap wrote:
>> Hi,
>> 
>> I want to perform atomistic simulation in POPC bilayer with 30%
>> cholesterol. So I want to know how to calculate number of cholesterol
>> molecules for 30% concentration?
>>

Just for completion: it can also be volume percentage.
Check the original papers or ask the authors.

>
> Depends on what the percentage means (and often the literature is unclear) - 
> it can be mass % or mol % (though typically it's the former).  Either way, 
> it's just the fraction of the total mass or total number of moles of lipids.
>
> -Justin
>
> -- 
> ==================================================
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> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
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> Department of Pharmaceutical Sciences
> School of Pharmacy
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> University of Maryland, Baltimore
> 20 Penn St.
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>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
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