[CP2K:429] How make FES

Teodoro Laino teodor... at gmail.com
Sat Dec 1 00:19:28 CET 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



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