[gmx-users] computation/memory modifications

[Justin Lemkul]

On 3/13/18 2:49 AM, Mahmood Naderan wrote:
> No idea? Any feedback is appreciated.

You likely missed my reply:

https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2018-March/119068.html

-Justin

>
> Regards,
> Mahmood
>
>      On Friday, March 9, 2018, 9:47:33 PM GMT+3:30, Mahmood Naderan <nt_mahmood at yahoo.com> wrote:
>   
>   Hi,
> I want to do some tests on the lysozyme tutorial. Assume that the tutorial with the default parameters which is run for 10ps, takes X seconds wall clock time. If I want to increase the wall clock time, I can simply run for 100ps. However, that is not what I want.
> I want to increase the amount of computation for every step, e.g. 1ps. Therefore I want another run for 10ps which takes Y seconds wall clock time where Y>X. I also want to increase the memory usage for each step compared to the default values in the tutorial.
> May I know which parameters are chosen for those purposes?
>
> Regards,
> Mahmood

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Justin A. Lemkul, Ph.D.
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Virginia Tech Department of Biochemistry

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