ACEMD3 is a substantial development over ACEMD 2. Its new features include:
One can install the ACEMD3 with the command:
$ conda install acemd3 -c acellera -y
ACEMD3 is run with the command
acemd3. If you do not have a
valid ACEMD Pro license the programme will run in Basic mode, with
operation limited to the first GPU on your system.
If you have an ACEMD Pro license you may run on multiple GPUs with the
--device flag, specifying the indices of the GPUs to use as an argument.
To run in CPU only mode, use the argument
--platform CPU. ACEMD3 will attempt
to use all available CPU cores unless the environment variable
NCPUS is set.
The ACEMD3 input file has been simplified. Where commands have been deprecated or changed name, ACEMD will print a warning explaining the change. The full command set is documented here.
TCL scripting is no longer supported in the input file. If you used TCL for applying restraints please read the documentation on applying restraints.
ACEMD3 does not contain support for: