Subject: Ab initio and MD calculations on Pentiums

From: [email-masked] (Kim Bolton)
Date: Tue, 23 Sep 1997 07:38:27 -0400

Dear colleagues,

We are planning to buy a Pentium PC that will be used for number
crunching only (i.e., it will *not* be used as a terminal).  We plan
to incorporate the LINUX operating system.  Molecular dynamics code
(VENUS96), semiemprical codes (e.g., MOPAC) and ab initio code
(Gaussian) will be run on the machine.  Does anyone have experience
with these machines, so that they can comment on

i) The model of Pentium PC that we need, or would prefer, to run the
above packages, especially Gaussian (e.g., Pentium II, Pentium Pro).

ii) Is there is a distinct advantage in having the dual CPU machine,
or is it better to stick with a single precessor PC.

iii) The amount of RAM and hard disk that is required.

iv) Problems with fortran compilation on these PCs, and what fortran
compiler is preferred.

v) Any other machines that may be better suited for our applications.

I will summarise the responses,

Many thanks
Kim

Kim Bolton --- [email-masked]
Chemistry Department
Wayne State University
Detroit
USA