fes from metadynamics

Matt McGrath obfis... at gmail.com
Sat Jun 9 05:59:27 UTC 2012

Hi Sam.  It's my understanding that -ndim should always be 2 in your
case.  If you want to print out the FES along colvar 1, you should use
-ndw 1.  If you want to print out the FES along colvar 2, use -ndw 2.
This appears to choose the minimum value of the colvar you specify
among all possible values of the other colvar, and just print that
(which is a reasonable approximation to integrating over the other
colvar, I think).

Unless you were asking something else?

                            Cheers, Matt

On Jun 8, 10:05 pm, sam moors <samm... at gmail.com> wrote:
> Hi,
> I would like to generate a 1D fes from a 2D metadynamics simulation (2
> collective variables).
> However, with the fes.sopt program, I get different results depending on
> the value of the  -ndim option (1 or 2).
> What is the difference between the free energy profiles generated with
> these two values, and which is the correct one?
> Thanks in advance,
> Sam

More information about the CP2K-user mailing list