[lammps-users] How to compute the rdf of two groups and to output the msd


First question,I want to compute the rdf of two groups I defined .But in the manual ,I just finded how to compute the rdf of two types.I don’t know how to carry out it.

Second,I had tried to use fix ave/time to output msd ,but failed.Is there other way I could try to output the msd result?



If by rdf of 2 groups you mean tally the A-B distances
where A is one group and B in the other, then there
is no compute to do that. You would have to write one.

Fix ave/time can output values from compute msd or any
other compute. Just fix whatever is causing the error
in your script.