[CP2K:2668] Bond rotation restraint
Ilya
ikupc... at gmail.com
Wed Apr 21 12:00:14 UTC 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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