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Steve Plimpton
2018-08-31 13:53:02 -06:00
parent c4c5f9a32e
commit e3ce702eec
1 changed files with 6 additions and 5 deletions
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doc/src/compute_chunk_spread_atom.txt
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@ -98,7 +98,8 @@ compute 10 all chunk/spread/atom mychunk c_com\[1\] c_com\[2\] c_com\[3\] :pre
:line
Here is an example of writing a dump file the with the center-of-mass
(COM) for the chunk each atom is in:
(COM) for the chunk each atom is in. The commands below can be added
to the bench/in.chain script.
compute cmol all chunk/atom molecule
compute com all com/chunk cmol
@ -124,10 +125,10 @@ calculation, so that the effect of periodic boundaries is accounted
for properly.
Over time this applied force could shrink each polymer chain's radius
of gyration in a polymer mixture simulation. Here is output after
adding the above lines to the bench/in.chain script. The thermo
output is shown for 1000 steps, where the last column is the average
radius of gyration over all 320 chains in the 32000 atom system:
of gyration in a polymer mixture simulation. Here is output from the
bench/in.chain script. Thermo output is shown for 1000 steps, where
the last column is the average radius of gyration over all 320 chains
in the 32000 atom system:
compute gyr all gyration/chunk cmol
variable ave equal ave(c_gyr)