[gmx-users] REMD speed calculation compared to classical MD
x.periole at rug.nl
Wed Oct 13 19:42:30 CEST 2010
Well the exchanges do not cost time ... so basically each replica runs
at the speed it would run it was a regular simulation on the number of
cpu you give each replica.
I do not think there any significant difference in NPT/NVT simulations.
Note NVT is often used for REMD
On Oct 13, 2010, at 11:36 AM, ABEL Stephane 175950 wrote:
> Dear All,
> For a futur project, I would like to perform the REMD calculations
> with GROMACS4.5.X. To have an estimation of CPU time required, I
> have a naive question: What is the speed of REMD compared to a
> classic NPT MD ? I am aware that the response depends a lot of
> factor (number of replica, etc.), but since i have no idea and
> experience with this type of MD, I ask the question ;).
> The system will have approximatively 25000 atoms. Previously for
> this system, I got 11 ns/day on 32 CPU for a NPT MD with GROMOS53A6
> and GMX4.0.5.
> Thanks you in advance for your response.
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