Hi.
After minimization and a short heating, I try to run NPT equilibration
before running NVT production simulation.
The volume of the last frame of the equilibration isn't close to the
average volume.
I worry that the NVT production would have a high pressure like 100 bar.
So, I run a second NPT equilibration with a berendsen barostat that has a
very large coupling constant.
Is this second equilibration crazy?
By luck, the final volume of the second NPT equilibration is close to the
average volume of the first equilibration.
In a fit of rationalization, I found a paper with a large coupling constant:
https://www.researchgate.net/publication/304405264_On_the_anomalous_temperature_dependence_of_cellulose_aqueous_solubility
Thank you.
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Received on Thu Sep 28 2017 - 18:30:02 PDT
