devicerandom at gmail.com
Sat Sep 18 19:22:03 CEST 2010
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?
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