[gmx-users] gmx rdf gromacs 5.1 question!

[Stelios Karozis]

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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