Hello, I am trying to run ensemble simulation with noe and SAXS data. I used an adapted input from the xplor distribution (ensemble.py from the dna_ensemble tutorial) and things went quite well now. However i did not find the exact way that cross validation of the SAXS data works. I only see in the input the pot terms that are cross validated and find corresponding indication in the header of the pdb files produced, but i did not succeed in locating the (presumably) default parameters used for the cross validation (like the fraction of data used for cross validation and so on). Can anyone give a way to find the parameters associated with CrossTerms and cross validation in the xplor-nih documentation ? Or a detailed description of it in a paper ? Thank in advance. Philippe.
--------------------------------------------- Philippe Cuniasse, PhD/HDR. Institut de Biologie Integrative de la cellule. UMR 9198 CNRS-CEA-Univ Paris Sud Bat 144 CE-Saclay 91191 Gif-sur-Yvette Cedex France Tel: (33) 1 69 08 70 97 Fax: (33) 1 69 08 90 71 Email: [email protected]<mailto:[email protected]> Web: http://biodev.cea.fr/rasmot3d/ ---------------------------------------------
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