Hi,
I am unable to understand how compute rdf function works my input file is
“compute rdf1 all rdf 100
fix 1 all ave/time 100 1 100 c_rdf1[*] file tmp.rdf mode vector
unfix 1”
My output file is
Time-averaged data for fix 1
TimeStep Number-of-rows
Row c_rdf1[1] c_rdf1[2] c_rdf1[3]
I do not understand why I am not getting any data for plotting rdf
I would really appreciate if you could share any information file with example how the compute the rdf and fix avg/time command workd. Why did I get three c_rdf[1] c_rdf1[2] c_rdf[3] ?
Thank you
Nanditha Sirigiri
Postgraduate student
IFM-Burwood,
Deakin University, Burwood Campus
Burwood Highway, Burwood 3125 Australia
Hi,
I am unable to understand how compute rdf function works my input file is
“compute rdf1 all rdf 100
fix 1 all ave/time 100 1 100 c_rdf1[*] file tmp.rdf mode vector
unfix 1”
you create a fix instance and then immediately unfix (i.e. delete) it again. how can that work?
My output file is
Time-averaged data for fix 1
TimeStep Number-of-rows
Row c_rdf1[1] c_rdf1[2] c_rdf1[3]
I do not understand why I am not getting any data for plotting rdf
I would really appreciate if you could share any information file with example how the compute the rdf and fix avg/time command workd. Why did I get three c_rdf[1] c_rdf1[2] c_rdf[3] ?
there is an example input for an rdf computation of SPC/E water in the examples/rdf-adf folder. also, there are detailed explanations in the LAMMPS manual.
axel.