floWneffetS
Theoretical biophysicist with a focus on MD simulations and nonequilibrium statistical mechanics.
University of Freiburg, GermanyFreiburg, DE
Pinned Repositories
2Dmodel_path_analysis
Jupyter notebook with 2D test potential energy landscape for performing model biased simulations combined with pathway analysis.
dcTMD_scripts_v1.0
Python scripts for the application of dissipation-corrected targeted molecular dynamics analysis.
Langevin_T_boost
Includes C++ code to run Markovian Langevin equations in units compatible with the dcTMD correction scripts available at www.moldyn.uni-freiburg.de/software/software.html. In addition, a jupyter notebook can be found which estimates the error of rates at 300 K from T-boosting calculations.
tutorial_dcTMD
Tutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.
dcTMD
Analysis framework of dissipation-corrected targeted molecular dynamics (dcTMD) simulations.
floWneffetS's Repositories
floWneffetS/tutorial_dcTMD
Tutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.
floWneffetS/dcTMD_scripts_v1.0
Python scripts for the application of dissipation-corrected targeted molecular dynamics analysis.
floWneffetS/2Dmodel_path_analysis
Jupyter notebook with 2D test potential energy landscape for performing model biased simulations combined with pathway analysis.
floWneffetS/Langevin_T_boost
Includes C++ code to run Markovian Langevin equations in units compatible with the dcTMD correction scripts available at www.moldyn.uni-freiburg.de/software/software.html. In addition, a jupyter notebook can be found which estimates the error of rates at 300 K from T-boosting calculations.