[gmx-users] No.of ethanol molecules passing

[Александр Лашков]

Or use https://github.com/orbeckst/g_count, but this program
complicate with gromacs-4.5.3 and its tpr file.
Alexander

чт, 26 дек. 2019 г. в 09:41, Ali Ahmad (阿力) <engrali at bit.edu.cn>:

> That means there is no direct way to find out this using gromacs......
>
>
>
> ----------------
>
> ---------- Origin message ----------
> >From："Александр Лашков" <alashkov83 at gmail.com>
> >To：gmx-users at gromacs.org
> >Subject：Re: [gmx-users] No.of ethanol molecules passing
> >Date：2019-12-26 14:34:29For 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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