alexanderwien2k at gmail.com
Thu Sep 13 16:46:26 CEST 2018
I wonder how tau-p/tau-t can affect on simulation and how it should be
chosen wisely according to the system of study?
Also, the performance of GMX-2018.2 is around 10 ns/day for NVT/NpT
equilibration of a system while the performance increases to around 18
ns/day for the NVT production simulation of the same system. Do you think
the only reason for the difference is that I use dt = 0.001 for equilibration
but dt = 0.002 for the production? or something else might also play role?
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