From: Dmitry Osolodkin (
Date: Sat Oct 01 2011 - 08:37:43 CDT

Axel, Thank you for the fast reply.

On 10/01/2011 04:58 PM, Axel Kohlmeyer wrote:
> you want to do simulations of 20,000,000 atom systems
> on a single workstation?

Obviously not :)

> the first thing you have to worry about for visualization
> is not the GPU, but having sufficient RAM.

And does the GPU RAM matter? I'm planning to start with Intel i7 CPU and
16 Gb RAM, and I have spare $1K for additional memory and GPU. What else
should I take in mind when selecting GPU hardware? My aim is smooth
interaction with large cartoon rendered system, its rotation etc.

> 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.

Yes, I know. The trajectory will be preprocessed before visualisation.

> 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).

Yes, I'm using OpenSuse linux.

> high-performance quadro cards are very expensive,
> but most of the features that they offer over geforce
> cards are not exploited by VMD.
Just to make clear: which specific features of quadro cards are
exploited by VMD? It's sort of curiosity.

> so you are probably best
> off with a GeForce GTX 580 card.

Looks OK.

> cheers,
> axel.
>> Thanks in advance and best regards,
>> Dmitry Osolodkin

Dmitry Osolodkin, PhD
Group of Computational Molecular Design
Department of Chemistry
Moscow State University
Moscow 119991 Russia
Phone: +7-495-9393557
Fax: +7-495-9390290