[CP2K:2672] Bond rotation restraint

Teodoro Laino teodor... at gmail.com
Wed Apr 21 13:42:09 UTC 2010

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,

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
>             P1_BOND1 86 #these are atom indexes
>             P1_BOND2 12
>             P2_BOND1 85
>             P2_BOND2 13
>      &END COLVAR
>    ...
>        TARGET   0.0
>        MOLNAME q1010c-dyn
>        COLVAR 1
>        &RESTRAINT
>           k [kjmol] 1.0
> 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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