[CP2K:1049] Re: Once again about periodic colvar

Teodoro Laino teodor... at gmail.com
Fri May 16 06:34:42 UTC 2008

Would you mind show us your full input.


On 16 May 2008, at 08:33, ilya wrote:

> Well, I mean that rotation begins independently of gaussian params
> when the filled depth of the potential well is no more than 1 kcal/mol
> (but should be about 7 for butane rotation).
> I thought about what is called "hill surfing" but after more
> experiments I don't think that it is the source of such behavior (I've
> tried small hills and large stride).
> Ilya.
> On May 15, 8:47 pm, Axel <akoh... at gmail.com> wrote:
>> On May 15, 10:13 am, ilya <ily... at gmail.com> wrote:
>>> Hello!
>>> Well, I performed another test reaction which is Cl- + CH3Cl  
>>> (from the
>>> article).
>>> I have successfully build a 3d fes which is very similar to that one
>>> in the article and I think I've got the idea of choosing parameters
>>> for metadynamics.
>>>    BUT
>>> For the case of butane I can't obtain any adequate free energy
>>> profile.
>>> I observed that after some point  the molecule starts spinning
>>> strangely around C2-C3 bond and I think the are still some bugs  
>>> in the
>> ilya,
>> please describe "strangely".
>> once you have filled all minima
>> with gaussians you are supposed to
>> have the molecule rotating freely
>> around the C2-C3 bond (no more barrier
>> left!).
>> cheers,
>>     axel.
>>> case of periodic colvar in code.
>>> Maybe someone else with more experience in metadynamics would  
>>> also try
>>> to do this? Maybe I am doing something wrong?
> >

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