RE: A home PC to run NAMD simulations

From: Sanjay Hari (
Date: Tue Oct 13 2020 - 15:03:07 CDT

You might want to look into a cloud-based deployment using AWS. You can get a spot instance of a 4-gpu machine for <$4/hr. There is conveniently a free NAMD AMI (big thank you to TCBG) with everything pre-compiled so there’s no hassle.

From: <> On Behalf Of Adupa Vasista
Sent: Sunday, October 11, 2020 5:13 AM
To: NAMD list <>; Harish Srinivasan <>
Subject: Re: namd-l: A home PC to run NAMD simulations

Have a look at these benchmark results :

I personally prefer AMD Ryzen processors with RTX 3080

On Sun, Oct 11, 2020 at 12:35 PM Harish Srinivasan <<>> wrote:
I am planning to set up a home PC to run NAMD simulations of bilyaer, bilayer-protein and ionic liquid systems. I have decided to go with the AMD Ryzen processor (for budget reasons, although I know intel would be better suited). I would like to know the kind of GPU I should go for, particularly, what role does the GPU memory play and how much of a difference does it make to choose 2080 over 1660/1650 NVIDIA cards.

 I was suggested that NVIDIA Quadro GPUs are the best suited for CUDA based calculations, any inputs about the compatibility of these cards with Ryzen processors would also be helpful.

PS: I am looking for a low budget setup since I will be using it at home!


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