[CP2K:2669] Re: Bond rotation restraint

[Ilya]

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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