All our software can be installed and used for free, as long as you accept the EULA. The free version is limited to 1 GPU. To run on more GPUs, please contact us for a license.


To install all our software (HTMD, Moleculekit and ACEMD), open a terminal and run:

1conda create -n ace_software #create a new conda environment (recommended but not necessary)
2conda activate ace_software #activate the new conda environment if you decided to create one
3conda install htmd acemd3 python=3.10 -c acellera -c conda-forge

If you do not have conda, you can install it following instructions on this website.

Additionally, you might want to install VMD, a molecular visualization program. Instructions on how to do it can be found on the VMD website. Note that VMD is not developed or maintained by Acellera and it might require a license on its own.

Sanity check#

Finally, in order to ensure that everything was installed properly, you can do the following checks:

 1#if you created a separate conda environment, remember to activate it
 2conda activate ace_software
 4#print help section of ACEMD
 5acemd3 --help
 7#now open an ipython or python session to check HTMD and Moleculekit:
10from htmd.ui import *
11#The first time you run this command you will be asked to accept the EULA
13prot = Molecule('3PTB')
14prot.view() #if you have VMD installed, it will open a windown and show the structure

If something is not working as expected, create a ticket here and we will gladly help you.