Macs in Chemistry

Insanely Great Science

Installing AmberTools20 using conda


Someone just pointed out to me that you can now install AmberTools20 using conda.

conda install -c conda-forge ambertools=20

This should work for Linux and MacOS systems, but it does not provide access to parallel or gpu-optimized codes. It provides a simple way to get started with AmberTools, and to install it into many workflows, but is not a substitute for the full source-code distributions

Full details are here


AmberTools20 is now available!


New and updated forcefields:

  • FF19SB for proteins
  • Amber-Dyes parameters for fluorescent dyes and linkers
  • SIRAH model for coarse-grained simulations
  • Amoeba and GEM polarizable force fields, via gem.pmemd


Now builds with cmake; conversion to python3

AmberTools consists of several independently developed packages that work well by themselves, and with Amber20 itself. The suite can also be used to carry out complete molecular dynamics simulations, with either explicit water or generalized Born solvent models.

The AmberTools suite is free of charge, and its components are mostly released under the GNU General Public License (GPL)


Installing Amber/AmberTools on macOS


I've written a page describing how to install a variety of cheminformatics tools on a Mac using HomeBrew and Anaconda including the tools needed to compile many of the packages.

brew install cdk
brew install chemspot
brew install indigo
brew install inchi
brew install opsin
brew install osra
brew install open-babel

I don't use Amber but a number of readers have asked me about installation. Rather than go though it here I would simply refer you to a superb detailed explanation here

Installing Amber/AmberTools on macOS has become much easier though is not to be considered completely trivial. Below different methods are presented to install the current version of AmberTools, where the method should be the same for Amber