[CP2K:2676] Re: Bond rotation restraint

[Teodoro Laino]

can you please post the URL of the input reference page where you found 
these things?
Believe me it is very difficult to help you because it is very difficult 
to understand you!

Breath deeply.. write coincince.. short.. and precise..

Teo

Ilya wrote:
> Please, help me.
>
> I send a sample file if needed.
>
> And, could someone explain what are the values used in "(X-X0)" in
> case of an angle(rotational?) restraint? Angle values or cos/sin?
> An if values are implied what are the units - degrees, radians, pi?
>
> Sincerely,
> Ilya
>
> On 21 апр, 16:04, Ilya <ikupc... at gmail.com> wrote:
>   
>> If use 2 bonds restraint, the bonds are in different parts of system
>> and not connected i.e. I can not apply common angle or torsional
>> restraints.
>>
>> On 21 апр, 16:00, Ilya <ikupc... at gmail.com> wrote:
>>
>>
>>
>>     
>>> Hello.
>>>       
>>> I would like to set a restraint for the angle between two bonds, or
>>> better between a bond and Z axis.
>>>       
>>> I use the following keys:
>>>       
>>>    &SUBSYS
>>>     ...
>>>    &COLVAR
>>>        &BOND_ROTATION
>>>             P1_BOND1 86 #these are atom indexes
>>>             P1_BOND2 12
>>>             P2_BOND1 85
>>>             P2_BOND2 13
>>>       &END BOND_ROTATION
>>>      &END COLVAR
>>>    &END SUBSYS
>>>    ...
>>>    &CONSTRAINT
>>>      &COLLECTIVE
>>>        TARGET   0.0
>>>        MOLNAME q1010c-dyn
>>>        COLVAR 1
>>>        &RESTRAINT
>>>           k [kjmol] 1.0
>>>        &END RESTRAINT
>>>      &END COLLECTIVE
>>>    &END CONSTRAINT
>>>       
>>> But I can not see any effect during my MD.
>>> I have single molecule in system called "q1010c-dyn"
>>>       
>>> Could anyone tell me, should I just increase restraint k value, or
>>> change input, or allot 2 molecules instead of 1, or whatever?
>>> Just how it should work?
>>>       
>>> Thanks.
>>> Ilya
>>>       
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>
>   

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