[CP2K:1860] path optimization

[Laino Teodoro]

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
> >