VMD-L Mailing List

From: Benjamin Hall (benjamin.a.hall_at_ucl.ac.uk)
Date: Tue Jan 31 2012 - 07:32:50 CST

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.