[CP2K:1872] Re: path optimization

Teodoro Laino teodor... at gmail.com
Fri Mar 13 04:01:39 UTC 2009

Hi Ivaylo,
I am working on that but I cannot offer any timeline. Stay tuned.

Teodoro Laino
Zurich Switzerland

Contact info:
Tel.:     http://www.jajah.com/Teo
E-mail: teo... at laino.eu
              teodor... at gmail.com

On 12 Mar 2009, at 22:29, ivaylo <ivo6i... at gmail.com> wrote:

> 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
> >

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