[gmx-users] WHAM

[ms]

Hi Justin,

On 17/09/10 11:51, Justin A. Lemkul wrote:
> Also in section 5.3 is the procedure for how to use REMD data, but I
> don't think it will ever accomplish what you want. The input into WHAM
> would be energies, not RMSD vs. R(g), as you initially stated as your
> goal. You can easily build free energy surfaces of RMSD vs. R(g) using
> g_sham, however.

I am wondering: Is there an already-done way, for a REMD set of 
trajectories, to allow g_sham to extract the surface only from a given 
temperature, from all replicas?

thanks!

m.