That means there is no direct way to find out this using gromacs......
---------------- ---------- Origin message ---------- >From："Александр Лашков" <alashko...@gmail.com> >To：gmx-us...@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) <engr...@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 > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
