[CP2K:2668] Bond rotation restraint
ikupc... at gmail.com
Wed Apr 21 14:00:14 CEST 2010
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:
P1_BOND1 86 #these are atom indexes
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?
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