- 👋 Hi, I’m @mriopedre
- 👀 I’m interested in molecular dynamics simulations of biomolecules. More specifically, interactions of sugars between them and with other cell components.
- 📫 I can be found either here, or on my email [email protected]
Popular repositories Loading
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clustering_analysis
clustering_analysis PublicPython tool to analyze clustering of molecules in MD simulations. Uses MDanalysis and Numpy. Also tqdm for progress control, but it can be removed if needed.
Python
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FE_from_reweighting
FE_from_reweighting PublicPython code to calculate free energy from reweighting a metadynamics trajectory.
Python
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fix_IdoA_charmmgui
fix_IdoA_charmmgui PublicScripts used to correct the wrong configuration in IdoA created by charmmgui
Python
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pucker_analysis
pucker_analysis PublicPython tool to calculate puckering of monosaccharides from MD trajectories. Currently only working for the charmm36 forcefield, and specially Iduronic Acid
Python
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restrain_IdoA_pucker
restrain_IdoA_pucker PublicGenerates the lines needed to restrain the pucker of the IdoA in the 1C4 conformation for a gromacs simulation. For 4C1, a trivial change of -60 -> +60 and viceversa is enough.
Python
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