Skip to content
View JonathanSemelak's full-sized avatar
1 follower · 0 following

Achievements

Achievement: Arctic Code Vault ContributorAchievement: Pull Sharkx2

Achievements

Achievement: Arctic Code Vault ContributorAchievement: Pull Sharkx2

Block or report JonathanSemelak

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

  • feneb Public

    A tool for performing nudged elastic bands simulations on the free energy surface using Amber .nc files.

    Fortran Updated Jun 26, 2024

  • D-strings Public

    A python script to perform strings optimizations in Amber, using dihedrals as collective variables.

    Python Updated Jun 7, 2024

  • lio Public

    Forked from MALBECC/lio

    Linear implementation of DFT calculations (CPU and GPU)

    C GNU General Public License v2.0 Updated May 9, 2024

  • D-clust Public

    This Python script uses the DADApy library to perform a DPA clustering analisis based on temporal traces of dihedral angles obtained from molecular dynamics trajectory.

    Python Updated Jan 5, 2024

  • VDOS Public

    This Python script, get_VDOS.py, is designed to calculate the Vibrational Density of States (VDOS) from molecular dynamics trajectory files. It supports different file formats and offers flexibilit…

    Python 6 1 Updated Nov 27, 2023

  • JonathanSemelak.github.io Public

    Updated Sep 23, 2023

  • PCA4NAMD Public

    A bunch of python scripts to perform PCA-like methods for non adiabatic molecular dynamics.

    Python Updated Aug 9, 2022

  • JonathanSemelak Public

    Config files for my GitHub profile.

    config github-config
    Updated Feb 11, 2022

  • ML-LIO Public

    Forked from gonzalodm/ML-LIO
    Python Updated Jun 27, 2021

  • hybrid Public

    Forked from MALBECC/hybrid

    A code for molecular dynamics simulations and various optimization schemes

    C Updated Jul 24, 2020