Hello users
I am using the lammps latest version ,and my simulation system is attached with this email.For which I want to know the water clustering effect in my system and The cut off radius rc is usually chosen to be the first local minimum of corresponding RDF(0-0)is 0.35nm.I want to plot Size distributions of water cluster at various water mole fractions for which i want my the cluster size in my x-axis and mole fraction of water in my y-axis.Can it will be possible using the following command:
compute cluster water cluster/atom 3.5
compute cc1 water chunk/atom c_cluster compress yes
compute size water property/chunk cc1 count
fix 18 water ave/histo 1000 1 1000 0 30 50 c_size mode vector ave one beyond ignore file test1.histo
actually I am not able to predict anything from the output file can anyone help??i m attaching my output file,also I have one question regarding the selection of lo/hi bounds within which to histogram
test1.histo (763 Bytes)
Hello users
I am using the lammps latest version ,and my simulation system is attached with this email.
“latest version” is a very imprecise and thus unscientific description. as what is “latest” depends on the date and whether you are using the “stable”, “unstable” or “master” (aka development) branches of the code. why not just give the date?
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actually I am not able to predict anything from the output file can anyone help??
the format of the file is documented in the documentation of the fix. the file also has comments at the top which give a quick summary which should sufficient to make sense of the data.
from your specific file it says:
- you have the histogram output at time step 15000000
- you have histogrammed your cluster sizes into 50 bins
- you have 43 data items that fit into the histogram and none that did not fit
- the smallest item had a value of 3 the largest a value of 12
- the values given for the individual bins are always the center of the bin. (please note there is no point in using 50 bins for a range of values between 0 and 30 if those values must be integer) so for your specific system, it would be most convenient to have bins starting at N-0.5 and ending at N+0.5.
- you have 4 cluster sizes in your system, 36x 3, 4x 6, 1x 9 and 2x 12
some comments:
- you need to adjust your settings for the histogram, as you have too many bins.
- you probably want to take more samples than just one frame to compute the histogram from. but keep in mind that forming/breaking clusters is a small process, so there is no point in doing the analysis too often (and thus waste time).
i m attaching my output file,also I have one question regarding the selection of lo/hi bounds within which to histogram
what is the question?