Hello,
I’d like to directly print values computed with compute command.
For example, rdf (radial distribution fuction)
compute rdf all rdf 100
print rdf=??? --> is it possible?
There is no description for setting calculated rdf value to a variable, and for doing “fix print” with rdf.
For such values, which is not be able to defined as a variable,
Could anyone let me know how to directly print out the computed values?
Thanks.
Hello,
I'd like to directly print values computed with compute command.
For example, rdf (radial distribution fuction)
compute rdf all rdf 100
print rdf=??? --> is it possible?
There is no description for setting calculated rdf value to a variable, and
for doing "fix print" with rdf.
For such values, which is not be able to defined as a variable,
Could anyone let me know how to directly print out the computed values?
please have a look at the documentation (and again, and again).
it was written for the purpose to answer all the obvious questions
(why would one implement something that cannot be printed out).
the compute rdf documentation even provides an example:
The simplest way to output the results of the compute rdf calculation
to a file is to use the fix ave/time command, for example:
compute myRDF all rdf 50
fix 1 all ave/time 100 1 100 c_myRDF file tmp.rdf mode vector
...and there is the general discussion of output options.
certainly worth a read or two.
axel.