Pinned Repositories
CP2K_qmmm_input_preparation_scripts
A compilation of useful python scripts to create QM/MM CP2K inputfiles
cp2K_qmmm_tutorials_for_biological_simulations
Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.
qmmm_bpg
Best Practice Guide regarding usage of (GROMACS+)CP2K for QM/MM simulation of biomolecular systems
2020_06_09_online_ambertools4cp2k
QM/MM calculation course using CP2K+GMX (I): Ambertools.
2021_07_08_iqtcub_md
CP2K_normal_modes
Python script to animate the normal modes found by the CP2K calculations
files_MDbasictutorial
NTD_selectivity_paper
openduck
Open-source DUck (Dynamic Undocking)
salomellabres.github.io
Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes
salomellabres's Repositories
salomellabres/CP2K_normal_modes
Python script to animate the normal modes found by the CP2K calculations
salomellabres/2020_06_09_online_ambertools4cp2k
QM/MM calculation course using CP2K+GMX (I): Ambertools.
salomellabres/2021_07_08_iqtcub_md
salomellabres/files_MDbasictutorial
salomellabres/NTD_selectivity_paper
salomellabres/openduck
Open-source DUck (Dynamic Undocking)
salomellabres/salomellabres.github.io
Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes