Skip to content
View mriopedre's full-sized avatar

Highlights

  • Pro

Block or report mriopedre

Block user

Prevent this user from interacting with your repositories and sending you notifications. Learn more about blocking users.

You must be logged in to block users.

Please don't include any personal information such as legal names or email addresses. Maximum 100 characters, markdown supported. This note will be visible to only you.
Report abuse

Contact GitHub support about this user’s behavior. Learn more about reporting abuse.

Report abuse
mriopedre/README.md
  • 👋 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

  1. mriopedre mriopedre Public

    Config files for my GitHub profile.

  2. clustering_analysis clustering_analysis Public

    Python 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

  3. FE_from_reweighting FE_from_reweighting Public

    Python code to calculate free energy from reweighting a metadynamics trajectory.

    Python

  4. fix_IdoA_charmmgui fix_IdoA_charmmgui Public

    Scripts used to correct the wrong configuration in IdoA created by charmmgui

    Python

  5. pucker_analysis pucker_analysis Public

    Python tool to calculate puckering of monosaccharides from MD trajectories. Currently only working for the charmm36 forcefield, and specially Iduronic Acid

    Python

  6. restrain_IdoA_pucker restrain_IdoA_pucker Public

    Generates 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