From: Axel Kohlmeyer (
Date: Sat Oct 01 2011 - 07:58:19 CDT

On Sat, 2011-10-01 at 15:39 +0400, Dmitry Osolodkin wrote:
> Dear all,
> I'm planning to use VMD for simulation and visualisation of very large
> systems (about 500 A in size, all-atom -- about 20M atoms), building a
> workstation for this task, and would you recommend me a GPU? Should I

you want to do simulations of 20,000,000 atom systems
on a single workstation? good luck with that. perhaps
they will be done by the time you retire.

> prefer Nvidia Quadro to a top GeForce? Or maybe some ATI GPUs? I'm not
> very familiar with visualisation hardware, so your advice would be very
> useful.

the first thing you have to worry about for visualization
is not the GPU, but having sufficient RAM. a trajectory
for systems of this size can become very large and as soon
as your workstation will begin to swap, everything will
become very slow. the choice between nvidia or amd/ati depends
a bit on the operating system. if you are using linux
(which i would recommended) then the support for nvidia
GPU is significantly better (using the nvidia provided
drivers). high-performance quadro cards are very expensive,
but most of the features that they offer over geforce
cards are not exploited by VMD. so you are probably best
off with a GeForce GTX 580 card.


> Thanks in advance and best regards,
> Dmitry Osolodkin