AmberTools is a suite of MD tools and associated programs that can be run with or without Amber.
Availability:
All managed Linux workstations. Can be installed on clusters on request.
Instructions for users:
Ubuntu 16.04 (Xenial)
This version of Ambertools is built to use MPI.
module add mpi/openmpi/64/gnu/1.6.5 module add ambertools/16/19 mpirun -n 2 sander.MPI
Ubuntu 18.04 (Bionic) and 20.04 (Focal)
These versions of Ambertools are serial-only.
module add ambertools sander
Licence Details:
Mostly released under GPL/LGPL. A few components are included that are in the public domain or which have other, open-source, licenses.
Source:
Obtained from ambermd.org
Admin notes:
See /usr/local/shared/buildthings/ambertools for Xenial.
For Bionic and beyond, AMBERMD.org have started providing a conda binary package which we have installed into /usr/local/shared/ubuntu-18.04 as follows:
# as root: module load anaconda/python3/2021.11 time conda create -y -p /usr/local/shared/ubuntu-20.04/x86_64/amber20 -c conda-forge ambertools=20 compilers #19m20s
