Molecular dynamics on a PC

Tom Walsh tpwalsh at acer.gen.tcd.ie
Fri Aug 29 09:28:05 EST 1997


In article <3406C7BF.BC8A54D0 at fs1.scg.man.ac.uk>,
Andy Almond  <aalmond at fs1.scg.man.ac.uk> wrote:
>Hi,
>
>I was wondering if anyone has tried running molecular dynamics software
>on a PC running windows NT4 operating system. I am considering moving
>from a UNIX environment if this is possible, however I'm not sure what
>packages are available for the PC or whether you can compile the source
>codes for programs such as CHARMm and xplor.
>
>If anyone could give me some information on this I would be greatful,
>and what processing speed you can expect from a state-of-the-art PC
>these days, compared with say a silicon graphics machine.
>

Hello,

  There was a paper published last year in the Journal of Computational    
Chemistry (J Comp Chem v.17 no.11 p.1385-86) entitled 'Viability of
molecular modelling with pentium-based PCs'. I don't recall the details
but the gist of it was that they ran CHARMM on various platforms and found
that a 200MHz Pentium was faster than a SGI Indy with an R4600 processor for
running CHARMM. We use CHARMM for calculations on proteins and my 
supervisor is planning to buy Pentiums rather than more Indys for running
CHARMM on. 

 CHARMM has been ported to the PC but I don't know under what OS; I would
guess Linux. I don't know about X-PLOR, not being a crystallographer.

    Hope this is of some help,

           Tom Walsh

>Andy Almond.
>
>University Manchester UK.
>




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