I think one can still do it using Green-Kubo velocity correlations in
equilibrium MD, but that requires long simulated times to converge...
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.65.134110
http://iopscience.iop.org/article/10.1088/1361-651X/aa6f57/pdf
I suppose one could write a script to cycle through velocities frame by
frame and get the math to work.
Alex
On 8/26/2018 11:44 PM, David van der Spoel wrote:
You need NEMD.
https://www.sciencedirect.com/science/article/pii/S0017931013010296
https://aip.scitation.org/doi/10.1063/1.4739855
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