[CP2K:430] Re: How make FES
bellu... at unisi.it
Sat Dec 1 00:32:12 CET 2007
Ok. I have only a clarification
I must have the metadynamics trajectory and
after i run fes program..
Is it all right?
> 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 :
> 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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