path optimization

[ivaylo]

Hi Teo,
Thanks for the quick reply. I was looking mostly at regtest-4. Any
indication as to when the projected version may become available?  I
have done some metadynamics runs already and I wanted to optimize a 1D
path based on the 2D FES. The other option would be to use trace_irc
on the FES and then do umbrella sampling (as suggested by Bernd Ensing
et al.) but it would be much better to have a more rigorous definition
of the path.

Cheers,
Ivaylo


On Mar 11, 10:54 pm, Laino Teodoro <teodor... at gmail.com> wrote:
> Hi Ivaylo,
>
> BAND calculations with projection onto colvars do not work yet.
> For examples, please, have a look at:
>
> cp2k/tests/NEB/regtest-1
> cp2k/tests/NEB/regtest-2
> cp2k/tests/NEB/regtest-3
> cp2k/tests/NEB/regtest-4
>
> there are several templates that you can use to start planning your
> input.
> Cheers,
> Teo
>
> On 12 Mar 2009, at 05:30, ivaylo wrote:
>
>
>
> > Hello all,
> > I would like to try out the path optimization (BAND calculation) with
> > CP2K. For now I'm just testing things out. Could anyone help me with
> > pointers/example input on how to use the string method with projection
> > onto colvars? Also any recommendations/general comments on how to
> > achieve faster convergence of the band would be greatly appreciated.
> > Thanks in advance.
>
> > Cheers,
> > Ivaylo