[CP2K:430] Re: How make FES

luca bellu... at unisi.it
Sat Dec 1 00:32:12 CET 2007


Hi teo,
Ok. I have only a clarification
I must have  the metadynamics trajectory and
after i run fes program..
Is it all right?

thanks
 Luca

> 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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