Cheers Chris If I remove the red histogram (the first of the wider distributions), which should be centred around 0.80nm but is actually centred around 0.78 nm; and add in some more histograms with higher force constants the profile changes slightly. It seems that g_wham is very sensitive to these subtleties. How do I know which curve is correct? I have about six such curves that differ slightly in this manner.
Gavin [email protected] wrote: > looks fine to me, no need to do that extra sampling that I suggested > since it appears that you already did this -- benefits of seeing real > data ;). If you want to understand why your histograms are not always > centered at r0 (note that this is just fine) then you should read more > about US, WHAM, and how to bias/debias the data for US (I am sure that > there are textbooks around that explain this). The only case in which > all of your histograms will be centered at their respective r0 is when > the underlying PMF is exactly flat. > > Chris. > > -- original message -- > > Hi Chris many thanks again for the advise. I have, or at least I thought > have sampled my barrier region to death, but as I say some histograms > may not be centred around r0. I will proceed with what you suggest. > Please find attached a picture of the histograms, the corresponding > profile, and a sample mdp file that I use. > > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: groprofile.agr.gz > Type: application/x-gzip > Size: 3805 bytes > Desc: not available > Url : > http://lists.gromacs.org/pipermail/gmx-users/attachments/20110331/2a5b0bd6/groprofile.agr.gz > > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: hist.agr.gz > Type: application/x-gzip > Size: 25250 bytes > Desc: not available > Url : > http://lists.gromacs.org/pipermail/gmx-users/attachments/20110331/2a5b0bd6/hist.agr.gz > > > ------------------------------ >
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