nsr2 <NSR2 at le.ac.uk> asked about:
> shareware molecular modelling graphics libraries written in C or C++ to
> run on UNIX - Xwindows (SUN or SG)??
I'm not sure I know what you mean by "libraries." We, for instance,
distribute a free visualization and analysis program (VMD,
http://www.ks.uiuc.edu/Research/vmd/) but it isn't designed for use as
a library. It does come with full C++ source and precompiled binaries
for SGIs.
The only library I know of, per se, is Molecular Inventor from SGI
(search www.sgi.com) for it. It doesn't come with source, but the
execution only environment is free.
> The libraries should allow me to display the molecules as well as
> providing calls to the mouse for manipulating the model.
What do you mean by manipulating the model? Simple transformations on
the whole molecule are done by pretty much everyone. Only a few,
however, let you use the mouse to do things like rotate the side chain
of a given residue, or mutate part of the sequence (we don't, yet,
on the former and won't for a long while on the latter).
> Would it be worthwile to develop molecular modelling software in
> FORTRAN,
It really just depends. For instance, I would prefer a multi-
language solution mixing C++ and Fortran (perhaps with a bit of Python
or Tcl to glue it all together). Others will and do disagree with
me, but I've found the mixed C++/Tcl model for VMD to be quite
useful and powerful.
Andrew Dalke
dalke at ks.uiuc.edu
