#MDsimulation

2025-05-28

My analysis is kinda wonky.

Tutorial figure on the left, the output from my simulations on the right. It might be that I have made a mistake somewhere...

#DNAanalysis #DNA #MDsimulation #dnaMD #Python #ICanDoScienceMe #AcademicChatter #science

Nice simple graphs on the left. On the right my graphs that are all around the place.
2025-01-08

Hi, #compchem people!

I would like to do some Markov state analysis for my MD simulations. What are the software tools people use for this these days? I used to use HTMD or PyEmma, but neither of these has been updated in years and they are a bit difficult to get going... Any ideas?

#MDsimulation #MarkovStateModels #chemistry #simulation #protein #model #science #analysis #research #AcademicChatter #AcademicFedi

A white protein model eating a blue drug molecule.

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