[CP2K-user] COMBINE_COLVAR usage
Dr. Hongxia Hao PhD
h... at berkeley.edu
Wed Dec 18 00:52:39 UTC 2019
Dear cp2k developers and users,
I am trying to do metadynamics using collective variable. I have three bond
distances. distance1 = atom1 - atom2, distance2 = atom3 - atom4,
distance3=atom5-atom6.
I want set CV1 = distance1, CV2 =
(distance2-distance3)/(distance2+distance3). I think this should be
achieved by using combine_colvar command. I have my related input as the
following. May I ask is that correct?
&COLVAR
&DISTANCE
ATOMS 1 2
&END
&END COLVAR
&COLVAR
&COMBINE_COLVAR
&COLVAR
&DISTANCE
ATOMS 3 4
&END DISTANCE
&END COLVAR
&COLVAR
&DISTANCE
ATOMS 5 6
&END DISTANCE
&END COLVAR
FUNCTION (CV2-CV3)/(CV2+CV3)
VARIABLES CV2 CV3
ERROR_LIMIT 1.0E-8
&END COMBINE_COLVAR
&END COLVAR
For the free_energy section, the corresponding METAVAR are:
&FREE_ENERGY
&METADYN
&METAVAR
SCALE 0.2
COLVAR 1
&END METAVAR
&METAVAR
SCALE 0.2
COLVAR 2
&END METAVAR
&METAVAR
SCALE 0.2
COLVAR 3
&END METAVAR
&END METADYN
&END FREE_ENERGY
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