Re: [ccp4bb]: about areaimol

[Phil Evans <pre@mrc-lmb.cam.ac.uk>]

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P.J.Briggs writes:
 > 
 > Dear Xu Zhen
 > 
 > I'm not that the "cavity" stuff is what you need ... in fact I think the
 > simplest way to calculate the buried area is unfortunately to run the
 > program twice, as follows:
 > 
 > 1. Input pdb file with just the monomer, to get the accessible surface
 > area (ASA) for that component, say A1, then
 > 
 > 2. Input pdb file with the dimer, to get the ASA for that, say A2.
 > 
 > The buried area will then be the difference in ASA between two monomers
 > compared with the dimer, i.e.
 > 
 >   A_diff = 2*A1 - A2
 > 
 > which I'm afraid needs to be calculated by hand. It is one of Areaimol's
 > shortcomings that this calculation is not currently implemented as a
 > single function.
 > 

area/subunit = A1 - A2/2

Phil