a python package for the interfacial analysis of molecular simulations

Quickly generate, start and analyze benchmarks for molecular dynamics simulations.

Longbow is a tool for automating simulations on a remote HPC machine. Longbow is designed to mimic the normal way an application is run locally but allows simulations to be sent to powerful machines.

PaCS-Toolkit: Optimized software utilities for PaCS-MD and following analysis

NAMD-xtb-QMMM-interface

All GROMACS/NAMD initializing files for generating initial structures for polydisperse chains with a set of residues desired by the user. With LigninBuilder, all lignin topologies can be built directly.

FabMD is a FabSim3 plugin for automated LAMMPS-based simulations.

Scripts used for analysis of various systems and the pertaining variables or reaction coordinates

xBFreE is a powerful and versatile tool for computing the Binding Free Energies using a variety of methods across popular Molecular Dynamics programs

Config file generator for easier simulations with the Nanoscale Molecular Dynamics (NAMD) software.