[gmx-users] pca-based MD

James Starlight jmsstarlight at gmail.com
Sun Sep 23 10:19:01 CEST 2012

Dear Gromacs Users!

There are many publications about implementation of the pca-based MD
simulations for the investigation of the functional-relevant motions.
In that cases the eigenvectors are extracted from the relatively short
MD simulation of the investigated protein and than the biassed MD
simulation is started along chosen principal component which used as
the reaction coordinate.

I'd like to know more about implementation of that technique in
Gromacs. E.g if I've performed some PCA and extracted eigenvectors how
I can run further simulation along one of the chosen PC ?

Thanks for help

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