Re: Laptop for Molecular Dynamics

From: Marcos Sotomayor (
Date: Fri May 25 2007 - 17:16:42 CDT

Dear Deepangi,

Are you planning to analyze or to perform the simulations on that
computer? Such simulations cannot be performed on a single processor
machine (check the NAMD tutorial to see how long does it take to perform
fairly short and highly optimized molecular dynamics simulations of a
small protein). If you plant to analyze the outcome of the simulations, be
sure to get as much memory as possible, as much disk space as possible,
and the best graphic card available that works with VMD in Linux.


On Thu, 24 May 2007, Deepangi Pandit wrote:

> Hi All:
> I have been involved in molecular mechanics and pharmacophore modeling
> and now I am starting out to perform molecular dynamics simulations
> (MDS). For that I plan to buy a new PC, preferably a laptop. I plan to
> have WINDOWS and LINUX operating systems on it. I would appreciate if
> group members can share their recommendations about the typical
> processing, computing and graphical requirements to conduct meaningful
> MDS of a protein say of 500-800 residues.
> It is worthwhile to mention here that I did search this list-server
> and Google on the same topic but I did not find the latest
> information.
> Thank you.
> Deepangi

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