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.
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