[gmx-users] gmx rdf gromacs 5.1 question!
teemu.murtola at gmail.com
Fri Sep 25 10:23:50 CEST 2015
You should use -seltype instead of -selrpos in this case.
On Fri, Sep 25, 2015, 11:12 Stelios Karozis <skarozis at ipta.demokritos.gr>
> 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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