fes from metadynamics
obfis... at gmail.com
Sat Jun 9 07:59:27 CEST 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?
On Jun 8, 10:05 pm, sam moors <samm... at gmail.com> wrote:
> 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,
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