RE: [PyMOL] Question about surface calculation

2004-03-15 Thread Warren DeLano
Fred, I think Lieven answered the second part, so I'll answer the first: PyMOL's surfaces are discrete approximations of the solvent contact surface (the surface of waters in contact with the protein at all possible positions). I generally think of the "solvent accessible surface" as being the

Re: [PyMOL] Question about surface calculation

2004-03-14 Thread Lieven Buts
On Sunday 14 March 2004 06:27, Fred Berkovitch wrote: > When I type "show surface", how is that surface calculated? Is it a true > solvent-accessible surface? Does PyMol take into account heteroatoms > (e.g., a metal or an Fe-S cluster) in the calculation? As for the latter question, this is det