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1. roitberg-group/torchani-amber roitberg-group/torchani-amber Public

   Interface enabling use of ANI-style, and other NN-IPs in the Amber molecular dynamics software suite. Works with both Amber engines, sander and pmemd.

   Fortran 12 2

2. feneb feneb Public

   A tool for performing nudged elastic bands simulations on the free energy surface using Amber .nc files.

   Fortran

3. VDOS VDOS Public

   This Python script, get_VDOS.py, is designed to calculate the Vibrational Density of States (VDOS) from molecular dynamics trajectory files. It supports different file formats and offers flexibilit…

   Python 14 3

4. autovinaut autovinaut Public

   A modular pipeline for flexible-receptor molecular docking, clustering, and pose selection using AutoDock Vina.

   Python