Disclaimer

Note: The following are only recommendations and should not be considered a substitute for thinking for yourself. You should consider optimising the computer and operating system to your own custom requirements. The following are "generic" recommendations that should be able to handle requirements for crystallographic computing for Powder Diffraction and Small Molecule diffraction.

For range of available crystallographic software and other information refer:

• CCP14 Auto-Mirrors Page
• Tutorials page.
• Solutions page.
• Patrick McArdle's Crystallographic Benchmark page. [CCP14 UK MIrror]

A Recommended System

The main basis for the following is 1) price/bang for buck and 2) range of crystallographic applications that can be run.

The present recommendation would be have a computer with dual boot Windows 95or98 (not NT as they can have too many nuances when running scientific software) and a Linux (or FreeBSD UNIX) Dual Boot system. This would give best bang for the buck and the maximum flexibility in the range of possible crystallographic programs that can be run.

Recommended computer hardware goes out of date very quickly. Please take this into account with the following. Overall consideration should be that you try and get Windows/Linux/BSD (in case you turn it into a server later on) compatible hardware that has as much in it as you can afford (CPU, RAM, Hard-disk, Video Card and Monitor). A minimum recommended hardware specification as of November 1999 would be:

• PC must be compatible with running Win95/98/NT, Redhat Linux and FreeBSD UNIX (this should be specified and part of the quote and could save hassles later on. Decent hardware and withit PC sales shop that can handle scientific computing should not have a problem with this. It is not uncommon for Win95/98 machines not to be able to run NT due to hardware problems and not to easily run Linux or BSD due to driver problems).
• Minimum of an Intel Pentium 500MHz CPU
• Minimum 128 Meg of RAM (>256Meg RAM much better)
• Minimum of 8 Gig IDE Hard-disk
• SCSI card with external port on case.
• Appropriate keyboard and 3 button mouse (e.g., MS Intellimouse)
• 3.5" (1.4Meg) FLoppy disk drive
• Hi-speed CD-ROM
• Multimedia sound card with speakers (e.g., sound blaster)
• Writable CDR (backup of data and results)
• Name brand network card that can do 10/100 mbit half/full duplex.
• Video card capable of doing 1280 x 1024 in high colour (>16bit)
• Minimum 17" Monitor
• A decent quality Surge Protector filter Power Board (if consistent with site policy of allowing power boards)

While some may consider the above to have some optional bits, some further useful accessories if you have the money:

• IOmega ZIP drive (Plug into printer port)
• Scanner (plugin to parallel port are very flexible and cheap)
• B/W Postscript Laser Printer (e.g., HP are very compatible with range of old style crystallographic software due to having Laserjet compatibility) or Colour Deskjet Postscript/PCL5 Printer (e.g., HP1600C with 6 Meg RAM/HP2500C (or sequel) with Postscript Module)
• Digital camera (ones with LCD displays on the back are good but make sure to get rechargeable battery and recharger; and mains power kits)

If this is feasible for your organisation, it can be worth while going to the shop/store checking if the system works before accepting it. (can save a lot of time and hassle)

WinNT is not recommend as a workstation/client for crystallographic analysis (and anything else) as it just has too many quirks, stability problems and resource problems. Quite a few crystallographic programs for Windows run fine on Win95/98 but have strange nuances on WinNT (or refuse to run at all); thus advice is too kill WinNT and install Win95 or Win98(?).

Also, there is a new project to create a free Windows complient operating system called "ReactOS similar in the way that Linux is a free UNIX style of operating system.

• http://www.reactos.com
• CCP14 Mirror - http://reactos.ccp14.ac.uk/

Also refer:

• Alternative Opinions on which Linux and Fortran compiler and multi booting system to use for Crystallography

Ease of Installation and Configuration for PC based Operating Systems

Benchmarks that can be used as a guide

Multiple Operating Systems (and different UNIX fortran compilers) on the Same Hardware from Lachlan Cranswick (CCP14 Secretary) E-mail  [email protected]
(These are just guides and should not be taken as gospel. Benchmarks can be easily affected by operating system version, compiler nuances and optimisation levels. This should be clear from the following.)

Pentium II 300 MHz, 128 RAM

Toshiba Tecra Notebook Pentium I 166 MHz, 32 Meg RAM

Other Benchmarks
(These are just guides and should not be taken as gospel. Benchmarks can be easily affected by operating system version, compiler nuances and optimisation levels. This should be clear from the following.)

Unless stated, benchmarks are from Lachlan Cranswick (CCP14 Secretary) E-mail  [email protected]

P133*, DEC alpha 400, SGI Indigo2, SGI R10000 benchmarks comes from the Patrick McArdle ORTEX Single Crystal Suite website

Dec/Compaq Alpha 600 and Dec Station 5200 benchmarks performed by Scott Belmonte, University of Edinburgh ([email protected]) and Lachlan Cranswick, CCP14 Secretary ([email protected]).

The jobs marked with * were run using the version of Shelxl supplied from the Patrick McArdles's ORTEX single crystal suite site. The cycle time is the mean time over many cycles with the first three cycles ignored.