[CP2K:2672] Bond rotation restraint

[Teodoro Laino]

Hello Ilya,

1 kjmol ?! this means (since you didn't add any other unit at the 
denominator) that you have an increase of energy of 3.14 kjmol when the 
angle increases by 180 degrees. This is 0.75 kcal/mol. What kind of 
effects are you expecting to see? Unless your MD runs at 0.1 Kelvin I 
doubt you will see any effect..

Try to increase this value and you will see something..

All the other questions are difficult to understand: try to express them 
in a short, concise, and clear style, possibly in English.
Thank you,
Teo

Ilya 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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