I am thinking whether lammps can be as post-process use by following commands to get rdf beyond r for any geometry and any material.
pair_style lj/cut 2.5 #here, 2.5 could be changed to any r we like
fix 1 all rdf 500 rdf.out 100 1 1
run 0
Many thanks.
I am thinking whether lammps can be as post-process use by following
commands to get rdf beyond r for any geometry and any material.
no.
pair_style lj/cut 2.5 #here, 2.5 could be changed to any r we like
fix 1 all rdf 500 rdf.out 100 1 1
run 0
writing a code to compute rdfs in postprocessing is very simple
and actually a good exercise. if you are lazy, you can try, e.g.,
using vmd with:
http://www.ks.uiuc.edu/Research/vmd/plugins/gofrgui/
for maximum performance, you may want to try out the
latest alpha test version of VMD, since the gofr code
is now multi-threaded. for instructions to get those
builds see:
http://www.ks.uiuc.edu/Research/vmd/alpha/
cheers,
axel.
You can do this, but you can't specify r > pair_cutoff. LAMMPS
doesn't know anything about neighbors further away. You could
reset the pair cutoff to be long right before using these commands
and then use a longer r.
Steve