[gmx-users] g_sham experimental weighting with temperature

Yasser Bruno Ruiz Blanco ybruizblanco at gmail.com
Mon Dec 4 15:29:03 CET 2017


I hope someone can suggest me any reference or description about the
mentioned "experimental energy and temperature weighting" of the tool

Can I safely use this 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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