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: skaro...@ipta.demokritos.gr
On Fri, 25 Sep 2015 12:05:41 +0300, "Teemu Murtola"
wrote :
> Hi,
>
> indeed, this appears to be a bug
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:
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: skaro...@ipta
Hi,
You should use -seltype instead of -selrpos in this case.
Best regards,
Teemu
On Fri, Sep 25, 2015, 11:12 Stelios Karozis
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
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 firs
