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From: Benjamin Hall (benjamin.a.hall_at_ucl.ac.uk)
Date: Tue Jan 31 2012 - 07:32:50 CST
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I thought that, but the regions of highest occupancy are picked out with an isovalue of 1.5. If this is just the average number of atoms it would make sense but I can't find it documented anywhere and wanted to be sure
Best wishes
Ben
-- Dr Benjamin A Hall Centre for Computational Science, Department of Chemistry, UCL benjamin.a.hall_at_ucl.ac.uk On 31 Jan 2012, at 13:25, Axel Kohlmeyer <akohlmey_at_gmail.com> wrote: > On Tue, Jan 31, 2012 at 7:01 AM, Ben Hall <benjamin.a.hall_at_ucl.ac.uk> wrote: >> I've been using the volmap tool to pick out areas of high water occupancy >> in MD simulations, and wondered if it was possible to link the specific >> value of an isosurface to a calculated density (ie 1 = 50 % occupancy)? > > well, shouldn't a value of 0.5 be equivalent to 50% occupancy? > provided you don't use any other scaling, that is. > > axel > >> >> Thanks in advance >> >> Ben Hall >> >> -- >> Dr Benjamin A Hall >> Centre for Computational Science, Department of Chemistry, UCL >> benjamin.a.hall_at_ucl.ac.uk >> >> > > > > -- > Dr. Axel Kohlmeyer > akohlmey_at_gmail.com http://goo.gl/1wk0 > > College of Science and Technology > Temple University, Philadelphia PA, USA.
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