[gmx-users] Temperature in CG production runs

[Justin Lemkul]

On 10/30/18 7:26 AM, Yasser Almeida Hernández wrote:
>> The reference temperature depends on what you want to model, and how
>> well the force field reproduces the phase transition temperature of the
>> lipids. If, for example, the force field requires higher temperature for
>> a lipid type to remain liquid crystalline than it should, you have to
>> decide if the higher temperature is reasonable or if you should be using
>> a different force field that is more accurate.
>>
>> -Justin
>
> What I want to model is the diffusion of several lipids, in 
> interaction of a membrane protein. Buslaev and Gushchin 
> (https://www.nature.com/articles/s41598-017-11761-5) simulated lipids 
> at different temperatures using different FFs, showing little 
> differences. In my case I have a bilayer with DPPE, DOPE, POPE, DPPG, 
> DOPG, POPG and CDL, plus a membrane protein, so I think regular 
> physiological 310K is the best, right?
>

That's your choice to make based on what you want to model. Offhand, it 
seems reasonable, but don't plow ahead just because some guy on the 
Internet said it's OK :) It's up to you to justify your choice based on 
relevant, real-world conditions and how well the force field models what 
you want it to under those conditions.

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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