[CP2K:2668] Bond rotation restraint

Ilya ikupc... at gmail.com
Wed Apr 21 14:00:14 CEST 2010


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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