[gmx-users] Regarding g_sham

Justin A. Lemkul jalemkul at vt.edu
Thu Jun 7 13:29:37 CEST 2012

On 6/7/12 2:55 AM, bipin singh wrote:
> Hello All,
> I have a doubt regarding -tsham option of g_sham (single histogram analysis).
> While using g_sham do we need to mention the temperature at which simulation
> were performed or it should be the constant (298.15K) for all analysis ( no
> matter at what temperature simulations were performed).

Well, kBT changes with temperature (obviously) so I would think it would note be 
useful to construct a free energy surface at 298.15 K if your simulations were 
done at a different temperature.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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