[ghemical-devel] molecular surface

[Joerg K. Wegner]

Hello,

> Hmm... I'm not too familiar with methods that are needed in this kind of
> applications, I'm afraid. But perhaps it could work the other way; if you
> write a description about what is needed, perhaps I could then quickly
> write some examples that guide into that direction.
i will try:
0000.
The first thing i need, is to understand how surfaces are stored and 
what the return value means exactly to be able to describe what is needed.

what exactly is the interpretation of:
fGL eng1_mm::GetVDWSurf(fGL * pp, fGL * dd)
what are f, r, a, l2g_mm, cdata, ...

OR: If i use 'fGL GetVDWSurf(fGL *p1, fGL *)'what should i use for p1 ?
Can this be values of a grid box around the molecule and what is the 
interpretation of the return value?

1111.
Are x,y,z in units of 10^-10 m ?

2222.
what are:
GetESP(fGL *, fGL *);
and
GetElDens(fGL *, fGL *)
and means electron density the 95% percent cutoff ?
and are directional densities densities caused by free electrons 
included, or must i use GetRedColor, ... to get the density ?

> But I'll be on holiday next week, so let's see what we can do after that!
Have a nice holiday.

Regards, Joerg

-- 
Dipl. Chem. Joerg K. Wegner
Univ. Tuebingen, Computer Architecture, Sand 1, D-72076 Tuebingen, Germany
Tel. (+49/0) 7071 29 78970, Fax (+49/0) 7071 29 5091
E-Mail: mailto:wegnerj@informatik.uni-tuebingen.de
WWW:    http://www-ra.informatik.uni-tuebingen.de