[CP2K-user] Steered Molecular Dynamics

[Marcella Iannuzzi]

Dear Devyesh Rana

You can run a series of MD with restraints, i.e., following an Umbrella 
Sampling procedure.
You can run a series of MD with constraints, sampling the corresponding 
Lagrangian multiplier, i.e., following a Thermodynamic Integration 
procedure. 
You can run MD with constraints, specifying  a target, a target_growth, and 
a target_limit to steer the change along the MD.

Kind regards
Marcella


On Friday, October 30, 2020 at 9:06:04 PM UTC+1 Dev Rana wrote:

> Is there an easy way of preconfiguring a system for steered molecular 
> dynamics?
>
> Specifically, I'd like to understand a reaction in a solvent via AIMD. 
> However, instead of waiting for spontaneous reactions to occur, I'd like to 
> forcibly make particles interact. Using the potential of mean force to 
> obtain transition states etc. Is there an easy way to constrain atoms and 
> automatically have them incrementally move towards each other?
>
> I think the nudged elastic band method might help, but this may not be the 
> best avenue. 
>
> Any suggestions?
>
> Best Regards,
> Devyesh Rana
>
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