roy@phri.UUCP (02/11/87)
We are looking for software to help us do molecular modeling and
graphics. Our immediate application calls for drawing ball-and-stick
models of DNA molecules on a Tektronix 4014 (i.e. Sun tektool) given atomic
coordinates. Programs which draw directly on a Sun-3 screen (i.e. using
SunView) would also be fine. We're currently using Arnott and Smith's LALS
program to generate the coordinates, but that might change in the future.
Right now, we are working on getting ORTEP running to do the graphics, but
the code is old and horrid, and even if we can get it to work, it can't do
everything we want to be able to do.
Eventually, we will want to do more sophisticated stuff like space
filling (CPK) models and stereo pairs, real-time rotation of views with
hidden line removal, and will will want to produce output for a variety of
devices (Sun screen, AED-768, HPGL plotter, PostScript printers). We don't
care much if the software is in C or FORTRAN, but it has to run on 4.2 Unix
systems (Vax and Sun) without a lot of serious hacking; we're not really
into converting 10k lines of VMS FORTRAN to run on a Unix machine.
If anybody knows about software that meets these requirements (or
even just most of the requirements), I'd appreciate hearing from you. I'll
post a summary of the replies unless you explicitly tell me not to include
your letter.
--
Roy Smith, {allegra,cmcl2,philabs}!phri!roy
System Administrator, Public Health Research Institute
455 First Avenue, New York, NY 10016
"you can't spell deoxyribonucleic without unix!"