[gmx-users] Re: Simulating a large system

Juan Antonio Raygoza Garay raygozag at psu.edu
Mon Apr 8 11:35:54 CEST 2013

Sure, it's basically improving minimization time. if i can focus all my resources in simulating or minimizing a portion of the system while ignoring other parts that are too far away from the selected portion, it can also be possible to run some simulations without the need of a big cluster and sort of obtaining about the same results. This goes to my interest of harnessing small computing systems for doing all these tasks. There are systems like rna molecules where i could get the fine grained structure first and then running the entire molecule to obtain the coarser structure.

As someone says it might not improve time but at least having the ability to run portions only on my small desktop overnight or just leave it there running a lot of this could be accomplished. I do have access to a cluster but having to wait in the queue is time that can be used to getting somewhere, maybe slower but you're moving.

On Apr 8, 2013, at 5:20 AM, Dr. Vitaly Chaban wrote:

> Vitaly Chaban

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