MD simulation data using MDplot in R packages?

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Kalyani Dhusia

I needed to know how can I use my data instead of predefined dataset in R

R C Dash

Use gromacs tool ( like gmx cluster g_rms) to analysis and use the output for plotting in MDplot. the examples are in /MDplot/inst/extdata folder.

How can I get my gromacs plots to mdplot... that's my question specifically

Use gmx cluster and g_rms command to get the .xvg file and usere that xvg file. then you have to modify the the xvg file for MDplot.

Rimon Parves

instead of using R package , you can use MDtraj,Pytraj,Cp traj for more analysis. They support wide array of data