[Jmol-users] solvent-accessible surfaces

[Bob H. <ha...@st...>]

ahem (he clears his throat...)

http://www.netsci.org/Science/Compchem/feature14e.html


Yes, well, now that I'm more informed as to what a "solvent-accessible 
surface" really is, I see that what I have been calling such is really 
the "molecular surface", and that the "solvent-accessible surface" is 
really a FAR easier thing to depict and work with. 

I'm wondering:

1) Should I change the rhetoric in documentation and web pages to refer 
to this thing we have worked so hard to calculate as the "molecular 
surface"?

2) Should we also depict the true solvent-accessible surface?

3) What format for output would be desireable if we wanted to, say,

  show calculation solventAccessibleSurface

(without necessarily doing any rendering of such). I see that this is a 
trivial calculation, and that we have everything we need already to do 
this for biomolecules.

Bob