Re: [Jmol-users] help needed --- lipophilicity

2010-06-16 Thread Angel Herráez
Bob, I know nothing about the basis of lipophilicity ither than having seen it a couple times in Chime, coloring molecular surfaces. I'll try to check tomorrow some examples in Chime and maybe in Accelrys Discovery Studio Visualizer too (don't remember now if it offers MLP, but might be, in wh

[Jmol-users] help needed --- lipophilicity

2010-06-16 Thread Robert Hanson
I need a volunteer to help me with lipophilicity over the next couple of days. Jmol 12.0.RC19 will have a new "MLP" option for isosurface. What I need to know is: -- What should be the default distance function? I see several -- 1/d, 1/(1 + d), e^-d, e^(-d/2). Are there more? Are they all importan