[gmx-users] Justin's Paper
Justin A. Lemkul
jalemkul at vt.edu
Thu Jun 28 13:18:07 CEST 2012
On 6/28/12 7:12 AM, Steven Neumann wrote:
> Hey Justin,
> J. Phys. Chem. B, 2010, 114 (4), pp 1652–1660
> DOI: 10.1021/jp9110794
> Publication Date (Web): January 7, 2010
> I am wondering whether you calculated the free energy from windows
> obtained using different pulling rates (0.01, 0.005,. 0.001 nm/ps) ?
These are the values used during SMD, not umbrella sampling (which uses a zero
pull rate). The different pull rates were applied to show that there was no
bias on the resulting configurations generated.
> Do you think you would get the same deltaG value?
The configurations generated were nearly identical, so the starting points for
the umbrella sampling would have been quite similar, as a result. I see no
reason to think that this pull rate is associated with the outcome of umbrella
sampling. Adequate simulation time should give sufficient sampling and a
reliable value of DeltaG.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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