[CP2K:87] Re: metadynamic
teodor... at gmail.com
Sun May 27 10:37:02 CEST 2007
If you ensure an enough large NT_HILLS this criterion is totally
need to implement anything..).. how large? this depends on the nature
of your collective variable... (30 fs.. 40 fs.. 100 fs.. ??)...
NT_HILLS should be large enough to average all the fast degrees of
of your system between one hill and the other.. so.. you can easily
even the condition you were mentioning is not SAFE. the time between
one hill and the other COULD be by far larger than the 3/2 criteria
mentioning since in that simulation time you may have not averaged
Since it looks like you know very well metadynamics than you know
the choice of the parameter is fundamental in order to sample
free energy surface.
This means that there's no safe for procedure but a lot of experience
into your calculations and this unfortunately cannot be easily
a black box..
On 27 May 2007, at 03:25, lml... at gmail.com wrote:
> Would someone be so kind to implant the Distance Criterion for the
> metadyanimcs (Ensing et. al, J Phys. Chem, B, 109, 6676)? At present,
> there is only minimu step, NT_HILLS (the number the interval of time
> step to spawn the hills), sometimes, there may be not very safe.
> As described on page 6683 of Ensing et. al, Distance Criterion
> Method requires that both (1)minimu step and (2)minimum displacement
> of collective variable (such as 3/2 Width of Hill)before adding a new
> hill. (3)And If the collective variable does not move the minimum
> displacement within a maxmium step, then it adds hills.
> Best Regards,
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