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"barr" pressure units? #100

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zhuwenli0723 opened this issue Jun 17, 2024 · 3 comments
Open

"barr" pressure units? #100

zhuwenli0723 opened this issue Jun 17, 2024 · 3 comments

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@zhuwenli0723
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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!

@zhuwenli0723
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oh, I got it.1 bar~=0.9869 atm...

@jewettaij
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jewettaij commented Aug 11, 2024

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").

@jewettaij jewettaij reopened this Aug 11, 2024
@jewettaij
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I'll close it once I've updated the examples.

@jewettaij jewettaij changed the title Example small issue "barr" pressure units? Aug 11, 2024
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