Overview

AmberTools consists of several independently developed packages that work well by themselves, and with Amber itself (Amber requires a paid license because it is a complete software, so it won't be covered here).

The suite can also be used to carry out complete molecular dynamics simulations, with either explicit water or generalized Born solvent models.

Components of AmberTools are licensed under GPL and LGPL.

Relevant packages

• NAB/sff: a program build molecules, run MD or apply distance geometry restraints using generalized Born, Poisson-Boltzmann or 3D-RISM implicit solvent models
• antechamber and MCPB: programs to create force fields for general organic molecules and metal centers

Usage

Most packages are written in C, C++ and python, but the manual (http://ambermd.org/doc12/Amber18.pdf) is all over the place and creating input files for the relevant packages is done manually and might not be the best solution for out problem.