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"barr" pressure units? #100
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oh, I got it.1 bar~=0.9869 atm... |
Hi zhuwenli0723. Thanks for the correction, and sorry for the sloppiness. (I also misspelled "bar".) |
I'll close it once I've updated the examples. |
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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”:
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!
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