[CP2K:429] How make FES
teodor... at gmail.com
Sat Dec 1 00:19:28 CET 2007
On 1 Dec 2007, at 00:05, luca wrote:
> Hi all,
> I am trying to get familiar with cp2k metadynamics calculation.
> How can I plot the free energy profile as function of collective
> variable ?
You need to use the fes program. you can compile fes going into the
makefiles directory and typing
> What type of information are writed in standar output file like
> COLVAR,HILL,FREE_ENERGY_INFO etc...
COLVAR contains the value of the colvar
HILLS contains the value of the colvar when a hill is spawned
FREE_ENERGY_INFO contains only information about the free energy
module (initialization and so on..)
For more info regarding the structure of the COLVAR and HILLS please
have a look at :
at the top part of these pages there's EXACTLY the meaning of each
> Can I use these informations for plot free energy profile?
You don't need these information to plot the fes but the only thing
you need is the restart file of cp2k:
For your case (in which you've 3 COLVARS) you can use fes in this way:
fes.sopt -cp2k -ndim 3 -ndw 1 2 3 -file <FILENAME>.restart
you will get a fes.dat file that contains the 3D free energy surface
(FES) (in your case since you've 3 COLVARS).
the format is
COLVAR 1 COLVAR 2 COLVAR
3 VALUE OF FES
you can use your favorite program to plot this file..
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