[CP2K:2673] Re: Bond rotation restraint

Teodoro Laino teodor... at gmail.com
Wed Apr 21 15:43:09 CEST 2010


this message is even more cryptic. Same considerations as above: try to 
express them in a short, concise, and clear style, possibly in English.
Thank you,
Teo

Ilya 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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