[gmx-users] Hydrogen Bond analysis using Gromacs

Erik Marklund erikm at xray.bmc.uu.se
Fri May 17 09:58:18 CEST 2013


s0, s1,… is (xm)grace codes that refer to the different datasets in the file. Gromacs prints the datasets as different columns. I suggest opening the file with xmgrace -nxy yourxvgfile.xvg. As for the -life option, the results are based on a too wimple kinetic model for most applications.


On 17 May 2013, at 08:21, Keerthana S.P Periasamy <keerthanasp33 at yahoo.com> wrote:

> Hai
>         In Hydrogen Bonding Analysis, I  want to know about the the interpretation of   option -life and  -ac (autocorrelation) I cannot understand what the columns P(t) and t p(t)  describe and how to interpret this. Similarly after tagging -ac option in .xvg file I am getting    @ s0 legend "Ac\sfin sys\v{}\z{}(t)"
>  @ s1 legend "Ac(t)"
>  @ s2 legend "Cc\scontact,hb\v{}\z{}(t)"   @ s3 legend "-dAc\sfs\v{}\z{}/dt"    i also want to know what these s0 to s3 specify and how to interpret this.Please help me to get cleared of my doubts so that I can continue further.                           Thanks in Advance
> with regardsKeerthanaPeriasamy
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