path optimization

[Teo]

Just a minor remark to avoid misunderstandings:
The directory posted above refer to plain BAND calculations (NEB in
several flavors + STRING method).
Projected NEB calculations are still not available. Will keep people
updated on this forum on that topic.
Teo

On Mar 12, 6:54 am, 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