[gmx-users] heating

[K.A. Feenstra]

Dmitry Kovalsky wrote:
> 
> Hi,
> 
> I'm wonedring about of use of heating procedure while preparing the system for
> simulation.
> I mean what kind of errors and advantages it can introduce into the system to
> be simulated?

I usually don't do it.

Advantage: you could probe regions of phase-space that are otherwise
unavailable. I.e. you can find a lower energy minimum, or a more stable
state, or an interesting other feature.

Disadvantage: you could end up in regions of phase-space that are otherwise
unavailable. I.e. you can get 'trapped' in unrealistic or irrelevant
conformations.

-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Vrije Universiteit Amsterdam |
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