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gmx msd computes the mean square displacement (MSD) of atoms from a set of initial positions. This provides an easy way to compute the diffusion constant using the Einstein relation. The time between the reference points for the MSD calculation is set with -trestart. The diffusion constant is...
A numerical example involving cow culling is used to illustrate the methods.doi:10.3168/jds.S0022-0302(88)79914-2HendersonC.R.Elsevier Inc.Journal of Dairy ScienceHenderson, C. R., 1988 Simple Method to Compute Biases and Mean Squared Errors of Linear Estimators and Predictors in a Selection ...