[CP2K:429] How make FES
Teodoro Laino
teodor... at gmail.com
Fri Nov 30 23:19:28 UTC 2007
Hi Luca,
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
make fes
> 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 :
http://cp2k.berlios.de/input/
InputReference~__ROOT__~MOTION~FREE_ENERGY~METADYN~PRINT~COLVAR.html
http://cp2k.berlios.de/input/
InputReference~__ROOT__~MOTION~FREE_ENERGY~METADYN~PRINT~HILLS.html
at the top part of these pages there's EXACTLY the meaning of each
field.
> 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:
<FILENAME>.restart
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..
teo
More information about the CP2K-user
mailing list