[gmx-users] g_sham experimental weighting with temperature
Yasser Bruno Ruiz Blanco
ybruizblanco at gmail.com
Wed Dec 6 15:51:22 CET 2017
Please could you suggest me some reference or description about the
mentioned "experimental energy and temperature weighting" of g_sham tool?
Can I safely use this energy and Temperature weighting procedure to obtain
reliable PMF plots from a T-REMD simulation?
In case of using g_sham with the weighting option, would be better to apply
the weighting using the Total energy and the Temperature of structures from
different replicas, or only the Potential energy of the structures sampled
at the temperature of interest?
Thanks in advance for your suggestions!
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