Subject: What is a good system to get for computational chemistry?

From: Maneesh Yadav <[email-masked]>
Date: Mon, 26 Jul 1999 11:54:03 -0700

(If there is already a good summary for this please let me know,
otherwise please send answers directly to me and let me post a summary
to save space and flamewars:)

Hello all,
I will be returning to Toronto in September but I will continue working
for my boss remotely and he will also be buying me a machine for
computational chemistry type work.  My question is what type of system
should I get (we have about 3k to spend)?

I use an octane right now, and I am finding that there is a lot of (even
non-graphical) computational chemistry software out there for
specifically for SGI...but (this was a qualitative test) I find that the
SGI's perhaps are not so fast in terms of raw computing power (the R10K
in my octane seems to be only slightly faster than the PII in one of our
PC's (just from what I can tell in rendering an animation in POV))?

I am considering an Alpha+openGL+linux, does anyone have experience with
such a system (right now I am doing mostly docking type stuff and
modelling of small (10's of residues) peptide systems) and the amount of
available software for chemistry?

Or I could take a PC+linux based approach (definately cheaper, but Mesa
hardware suppourt is limited)?

What about a dual Xeon?

The other nice thing is that we have a insightII license at scripps that
would be nice to be able to take advantage of when I need it; but I
guess I can only do that if I go with an SGI.

My real concern is the performance of graphics applications on non
SGI's...

So basically if somone has had or is having experience with any of these
systems with computational chemistry (mainly docking simulation and
modelling) if you let me know a good way to spend 3k that'd be awful
nice..

-Many thanks
Maneesh