[gmx-users] gmx rdf gromacs 5.1 question!

[Teemu Murtola]

Hi,

indeed, this appears to be a bug, likely originating already from 5.0
times. I'll try to fix that soon. But it is just a convenience option,
anyways: you can always write each of your selections as "mol_com of ...",
and it should work the same.

Best regards,
Teemu

On Fri, Sep 25, 2015 at 11:50 AM Stelios Karozis <
skarozis at ipta.demokritos.gr> wrote:

> Hi Teemu
> Thanks for your response, but -seltype is not available as a flag for
> gmx rdf in gromacs 5.1 documentation, nor recognizable from cmd (I gave
> it a try...)
>
> --
> Karozis Stelios
> Chemical Engineer, MSc
> Research Associate at EREL
> NCSR D- INRASTES
> tel:    0030 210 650 3403
> e-mail: skarozis at ipta.demokritos.gr
>
>
> On Fri, 25 Sep 2015 11:23:39 +0300, "Teemu Murtola"
> <teemu.murtola at gmail.com> wrote :
>
> > Hi,
> >
> > You should use -seltype instead of -selrpos in this case.
> >
> > Best regards,
> > Teemu
> >
> > On Fri, Sep 25, 2015, 11:12 Stelios Karozis
> > <skarozis at ipta.demokritos.gr> wrote:
> >
> > > Greeting everyone,
> > > I strated using gromacs 5.1 and I have difficulties with gmx rdf
> > > command. With older version of gromacs I used -xy -rdf mol_com
> > >  flags. As far as I can understand, the equivalent flags for
> > > gromacs 5.1 are -xy -selrpos mol_com but the result is not correct.
> > > For instance the first peak is at 0nm and not close to 0.5nm...
> > > I believe I am not using the right flags.
> > >
> > > Thanks in advance for your help
> > >
> > > --
> > > Karozis Stelios
> > > Chemical Engineer, MSc
> > > Research Associate at EREL
> > > NCSR D- INRASTES
> > > tel:    0030 210 650 3403
> > > e-mail: skarozis at ipta.demokritos.gr
> > > --
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