[CP2K:944] force constants for umbrella sampling

Teodoro Laino teodor... at gmail.com
Fri Apr 11 21:21:49 CEST 2008


Ali,

On 11 Apr 2008, at 21:12, Ali wrote:

> * I have been using NVE instead of NVT for the umbrella sampling.
> Technically the equations for umbrella sampling work only with NVT or
> NPT. Can this be a possible source of the problem?
NVE?!?
You may want an ensemble with a well defined T for umbrella sampling  
(you're
computing free energies!).
NVE does not guarantee that.

> * Should the force constant of the biasing potential 'K' be similar to
> the force constant of -kT log (P(r)) ? Or should it work even if the
> force constants are very dissimilar?
Please, have a look at the many papers/books on this topic.

Teo

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