Pinned Repositories
CombiFF
CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich
PyGromosTools
This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.
reeds
This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration free energies or ligand binding free energies.
restraintmaker
Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation technique with coordinate-based particles). It can be used on a script layer or as an interactive plugin for PyMol. Features are different selection modes and Optimizers to distribute restraints.
multi-step-form
A free WordPress plugin for dynamic multi-step forms.
openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
PyGromosTools
This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.
rdkit
The official sources for the RDKit library
restraintmaker
SalomeRonja's Repositories
SalomeRonja/multi-step-form
A free WordPress plugin for dynamic multi-step forms.
SalomeRonja/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
SalomeRonja/PyGromosTools
This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.
SalomeRonja/rdkit
The official sources for the RDKit library
SalomeRonja/restraintmaker