I would also like to know why the sigmoid scoring function was deprecated.
thanks,
Isabelle
On Jun 29, 2017, at 2:34 AM, Riccardo Pellarin <pellarin.riccardo@gmail.commailto:pellarin.riccardo@gmail.com> wrote:
IMP.pmi.restraints.crosslinking.CrossLinkingMassSpectrometryRestraint()
is indeed a sigmoidal function modulated by two parameters sigma (inflection) and psi (baselines). The maximal length of the crosslinker is passed through "length=..." in the constructor. There is a linear part, but that is just a soft bias to avoid particles getting dispersed, since the potential is flat at high distance values. The slope of the linear part is 0.01-0.02 Score Unit/ Angstrom, can be changed using "slope=..."
Riccardo Pellarin, PhD =================== Institut Pasteur CNRS UMR 3528 25, rue du Docteur Roux 75724 Paris Cedex 15, France riccardo.pellarin@pasteur.frmailto:riccardo.pellarin@pasteur.fr +33 (0)1 44 38 93 63
On Fri, Jun 9, 2017 at 1:41 AM, Fergal Duffy <fergal.duffy@cidresearch.orgmailto:fergal.duffy@cidresearch.org> wrote: I am using IMP.pmi to model a protein complex using MS crosslinks. I notice that the IMP.pmi crosslinking function, IMP.pmi.restraints.crosslinking.CrossLinkingMassSpectrometryRestraint(), scores crosslinks basically as a linear function of crosslink distance. The crosslink length is basically irrelevant here, shorter=better.
Ideally, I would like to score crosslinks as a sigmoid function, with crosslinks inside the specified ‘length’ dropping in score. I notice that there is a deprecated SigmoidCrossLinkMS() function in IMP, which uses an IMP.pmi.SigmoidRestraintSphere to model the crosslinks. Is there a reason this is deprecated? Should I be using it? It seems to offer functionality not available elsewhere.
Regards, Fergal
Fergal Duffy Postdoctoral Researcher Center for Infectious Disease Researchhttp://www.cidresearch.org/ 307 Westlake Ave N, Suite 500 | Seattle, WA 98109 206.256.7435tel:%28206%29%20256-7435 | fergal.duffy@cidresearch.orgmailto:fergal.duffy@cidresearch.org
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