Explicit water modeling in FoXS makes it better than CRYSOL?

Small angle scattering software (except ATSAS)
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Alex
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Explicit water modeling in FoXS makes it better than CRYSOL?

#1 Post by Alex » 2013.08.21 16:27

Recent paper:
Schneidman-Duhovny et al. Accurate SAXS Profile Computation and its Assessment by Contrast Variation Experiments
Biophysical Journal, Volume 105, Issue 4, 962-974

According to the paper above, FoXS is faster and more accurate than CRYSOL and other methods:
1. Actually nice to see that otherwise CRYSOL ranked second, although what happened to the
previous better performing than CRYSOL program - AXES? Why is it not in the benchmark?

2. As I understand the real speed-up comes from theoretical scattering profile calculation. Although all
the experimental data, used in benchmark, is from ALS, I believe, if experimental data were from beamline with
PILATUS 1M or > detector, the performance in terms of time/speed would be similar (or even worse in case of FoXs), but
ok, I think the only PILATUS data that was deposited on BIOISIS.net was from me and it still shows
"We're sorry, but something went wrong.":
http://bioisis.net/experiments/74
Ok, I am apparently not the only one, who is in "We're sorry, but something went wrong."-situation:
http://bioisis.net/experiments/17
http://bioisis.net/experiments/4

ok. Actually there is one set from Grenoble too - the authors should test it as well.

3. Optional constant subtraction really amused me - it is really coming from the "air".

4. Not surprisingly, explicit water representation makes things in terms of fit better. Well, let's see how
the next CRYSOL with explicit water representation going to perform..

Alex

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