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.
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 3 4#print help section of ACEMD 5acemd3 --help 6 7#now open an ipython or python session to check HTMD and Moleculekit: 8ipython 9 10from htmd.ui import * 11#The first time you run this command you will be asked to accept the EULA 12 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.