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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 :line
Here is an example of writing a dump file the with the center-of-mass 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 cmol all chunk/atom molecule
compute com all com/chunk cmol compute com all com/chunk cmol
@ -124,10 +125,10 @@ calculation, so that the effect of periodic boundaries is accounted
for properly. for properly.
Over time this applied force could shrink each polymer chain's radius Over time this applied force could shrink each polymer chain's radius
of gyration in a polymer mixture simulation. Here is output after of gyration in a polymer mixture simulation. Here is output from the
adding the above lines to the bench/in.chain script. The thermo bench/in.chain script. Thermo output is shown for 1000 steps, where
output is shown for 1000 steps, where the last column is the average the last column is the average radius of gyration over all 320 chains
radius of gyration over all 320 chains in the 32000 atom system: in the 32000 atom system:
compute gyr all gyration/chunk cmol compute gyr all gyration/chunk cmol
variable ave equal ave(c_gyr) variable ave equal ave(c_gyr)