[gmx-users] No.of ethanol molecules passing

[Александр Лашков]

For example: convert trajectory in text file format (.gro or .pdb),  then
write a simple script (python, perl) for calculation,
Alexander

чт, 26 дек. 2019 г. в 09:23, Ali Ahmad (阿力) <engrali at bit.edu.cn>:

> Hi Groamcs Community
> I am a beginner in gromacs and my work area is pervaporative membrane
> simulation.
> My queries are
> 1: How to calculate that how many number of "X" molecules (in my case is
> ethanol) passed through the membrane for certain period of time i.e 1000ps
> ? from this a graph between No.of molecules "N" vs Time "ns" can be drawn
> which latter can help to calculate the flux.
> 2: How the trajectories of "X" molecule can be drawn in z-axis "nm" vs
> time "ns"?
> following is the link of that paper which i am following but unfortunately
> i can't understand how the author has calculated the things i mentioned
> above
> https://www.sciencedirect.com/science/article/pii/S0376738817307950
>
> Thanking you in advance
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