"barr" pressure units?
Opened this issue · 3 comments
In example “https://github.com/jewettaij/moltemplate/tree/e8dd1ce3bbeb98124fd37b3140e7d94f967608ac/examples/all_atom/force_field_OPLSAA/ethylene%2Bbenzene” (and this is the first example I read)..
The generated “system.in.init” indicated that the unit is the “real”, so the pressure unit should be “atmospheres”.
However, in the “run.in.npt”:
# Run a short simulation using a Langevin thermostat (for improved stability).
fix fxlan all langevin 300.0 300.0 120 123456 # temp: 300 K
fix fxnph all nph iso 150.0 150.0 1000.0 # pressure: 150 barr
It uses the “barr” as the pressure unit. Should this be a mistake or is there something I am missing?
Thank you so much and your great work!
oh, I got it.1 bar~=0.9869 atm...
Hi zhuwenli0723. Thanks for the correction, and sorry for the sloppiness. (I also misspelled "bar".)
There's a lot of comments in these examples that need to be cleaned up.
When I get a chance to update these examples, I'll include this correction as well ("barr"->"atm").
I'll close it once I've updated the examples.