[gmx-users] [gmx-user] 300K vs 310K for molecular dynamic simulation

[Justin Lemkul]

On 12/28/19 2:09 PM, Quin K wrote:
> Hi
>
> Which temperature should be used for molecular dynamic simulation of a
> human protein?
> If we used 300K would that give significantly different results from 310K
> MD simulation?
> Some argue that since human body temperature is around ~310K MD should be
> done at 310K.
> However I saw many papers that have used 300K for MD of human proteins.

Depends on what they're modeling and what the context is. The difference 
in thermal energy between 300 and 310 K is very small, to the point that 
any differences that arise would likely be within normal fluctuations 
(or error) of either individual simulation.

-Justin

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Justin A. Lemkul, Ph.D.
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