* Time
* Ac(hbond) with correction for the fact that a finite system is being
simulated.
* Ac(hbond) without correction
* Cross correlation between hbonds and contacts (see the papers by
Luzar&Chandler and van der Spoel that are mentioned in the stdout from g_hbond)
* Derivative of second column.
On 18 Jul 2013, at 04:51, Wu Chaofu <xiaowu...@gmail.com> wrote:
> Dear gmxers,
> By running the command g_hbond -ac, a resulting .xvg file is generated,
> which is attached below. In that file, there are five columns. I guess
> that, the first column is time, the second the HB autocorrelation function.
> But what are the other columns denoted by s1, s2, s3? Thanks a lot for any
> reply.
> Yours sincerely,
> Chaofu Wu
>
> # This file was created Wed Jul 17 09:49:34 2013
> # by the following command:
> # g_hbond -f iconf.xtc -s conf.tpr -n -ac ihbac2.xvg
> #
> # g_hbond is part of G R O M A C S:
> #
> # GROtesk MACabre and Sinister
> #
> @ title "Hydrogen Bond Autocorrelation"
> @ xaxis label "Time (ps)"
> @ yaxis label "C(t)"
> @TYPE xy
> @ view 0.15, 0.15, 0.75, 0.85
> @ legend on
> @ legend box on
> @ legend loctype view
> @ legend 0.78, 0.8
> @ legend length 2
> @ 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"
> 0 1 1 -5.79228e-11 0.902311
> 1 0.0995577 0.100186 0.134557 0.455234
> 2 0.0895326 0.0901676 0.126435 0.00815676
> 3 0.0832442 0.0838836 0.123311 0.00541426
> 4 0.0787041 0.0793466 0.117936 0.00376486
> 5 0.0757145 0.0763591 0.116489 0.00198866
> 6 0.0747267 0.0753721 0.112655 0.00177937
> 7 0.0721557 0.0728029 0.109565 0.00255146
> 8 0.0696238 0.0702727 0.107288 0.00241577
> 9 0.0673242 0.0679747 0.106287 0.00157028
> 10 0.0664832 0.0671343 0.104746 0.0014926
> 11 0.064339 0.0649916 0.101947 0.00148105
> 12 0.0635211 0.0641743 0.0991141 0.00131835
> 13 0.0617023 0.0623567 0.101322 0.00147757
> 14 0.060566 0.0612212 0.0965892 0.000719808
> .....................................................................................
> --
> gmx-users mailing list gmx-users@gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> * Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-requ...@gromacs.org.
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
