[gmx-users] gmx rdf gromacs 5.1 question!

[Stelios Karozis]

Thanks with selections syntax it works!


-- 
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 12:05:41 +0300, "Teemu Murtola"
<teemu.murtola at gmail.com> wrote :

> 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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