Regarding the rdf

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.