On Mon, Jul 17, 2023, Yang, Li-Yen via AMBER wrote:
>
>
>Do you by any chance know how to make a NVT ensemble simulation run to
>output the density value in the output file?
>
>It seems like simulations with NPT ensemble will include density in the
>output file, but not the ones with NVT ensemble.
You can generally "trick" Amber into reporting the pressure/density in NVT:
set ntb=2, ntp=1, barostat=1, taup=9999999. The large value of taup will
prevent any volume changes, but still print the info you want.
This may not work with constant pH, if it checks for NTP in a simple fasion.
You might need to modify the code to skip the error check.
....dac
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Received on Tue Jul 18 2023 - 09:00:02 PDT
