agrass15268

AuxiliaryRestraintsTransformato

BSc. Thesis: Relative Binding Free Energy Calculations using Auxiliary Restraints in Transformato

PyEnergyDiagrams

This is a simple script to plot energy profile diagrams using Python and matplotlib.

transformato

Set up relative free energy calculations using a common scaffold

transformato-helpers

A variety of helper scripts/tools to use with transformato

transformato_testsystems

transformato

Set up relative free energy calculations using a common scaffold

pydicom

Read, modify and write DICOM files with python code

transformato_testsystems

agrass15268/AuxiliaryRestraintsTransformato

BSc. Thesis: Relative Binding Free Energy Calculations using Auxiliary Restraints in Transformato

agrass15268/PyEnergyDiagrams

This is a simple script to plot energy profile diagrams using Python and matplotlib.

agrass15268/transformato

Set up relative free energy calculations using a common scaffold

agrass15268/transformato-helpers

A variety of helper scripts/tools to use with transformato

agrass15268/transformato_testsystems