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SPC/E water NPT example README is incorrect #65

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rwsmith7531 opened this issue Jul 22, 2020 · 0 comments
Open

SPC/E water NPT example README is incorrect #65

rwsmith7531 opened this issue Jul 22, 2020 · 0 comments
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The README in Cassandra/Examples/NPT/water_spce is incorrect. It claims that the simulation is of 600 molecules, but it only has 90 molecules. It also refers to a file, npt.inp.chk, which does not exist, and it claims to start from that checkpoint file despite actually starting from npt.inp.xyz. The README may have been made for a different simulation from that provided in the examples, and may have other inaccuracies not listed here.
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@rsdefever @rwsmith7531