Szövérfi János

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Questions related from Szövérfi János

How can I find representative structure for PCA free energy landscape?

I've made a PCA free energy landscape for a molecular dynamics simulation. How can I find the representative structures for the basins and eventually the first frame of the simulation?

28 May 2021 4,036 2 View

The difference between an implicit and NPT simulation is way to high. What could be the explanation?

We perform MD simulations with Amber on a protein dimer in different circumstances. In implicit solvent on 350 K the dimer dissociates after 2 ns, while in water box, NPT run it is still stable...

17 April 2018 1,403 3 View