Dear Amber Experts,
In order to test if the molecular dynamics simulations has converged or not. Hess has suggested to study the cosine content of the principal components. (Physical Review E, Vol. 65, 031910, Convergence of sampling in protein simulations, Berk Hess).
Is it possible to be done by AMBER's tools? If yes, could you some hints how to do so? If not, what other tools should we use to get this information? Many thanks.
Best regards,
Catherine
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Received on Sun Feb 26 2012 - 23:30:02 PST
