[gmx-users] energy autocorrelation function: bug?

[Vitaly V. Chaban]

Dear Mario

This is also a solution. Thank you for reminding.

If I did not miss any input option, the reported thing is a bug of
g_energy. The feature definitely worked before, up to versions around 4.0).

Cordially, Vitaly




On Wed, Nov 11, 2015 at 11:41 AM, Mario Fernández Pendás <
mariofp77 at gmail.com> wrote:

> Dear Vitaly,
>
> I usually compute the ACF with the funtion g_analyze.
>
> I hope it helps.
>
> Cheers,
> Mario
>
> 2015-11-11 14:26 GMT+01:00 Vitaly V. Chaban <vvchaban at gmail.com>:
>
> > I compute the energy ACF by using
> >
> > g_energy_mpi -fluc -corr
> >
> > However, no ACF is present in the output. Only energy.xvg is created with
> > one column of data, which are obviously not ACF.
> >
> > The version is 5.0.4.
> > --
> > 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-request at 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-request at gromacs.org.
>