Using Desmond and Maestro on Pi Supercomputer

Desmond and Maetro

Download the pre-compiled Desmond and Maestro bundle package

  1. Login to Pi via X2GO.
  2. Register and login to Desmond website on https://www.schrodinger.com/desmond .
  3. Download Free Maestro for Linux, which may take 1 hour.

Install Desmond on Pi supercomputer

  1. Make a directory for Desmond in your home directory, say ~/Maestro and ~/Maestro/tmp

    $ mkdir -p ~/Maestro/tmp

  2. Excute the following command:

    $ tar -zxvf ./Maestro_2018-3_Linux-x86_64_Academic.tar $ cd ~/Maestro_2018-3_Linux-x86_64_Academic $ ./INSTALL

The default directory is system path which you have no permission to modify. So here you should type in [your/absolute/home/path/like]/Maestro and [your/absolute/home/path]/Maestro/tmp for Install Directory. Click enter button and y button whenever you need.

After a while, Maestro will be installed in ~/Maestro. You can log in pi via X2GO to use it. Enjoy!

TrajectoryMergeAssist

Install tkinter dependency (python+tk) via Spack.tkinter

$ spack install python+tk %gcc@5.4.0

Download tma_v1.2.tar.gz then extract it to $HOME.

$ cd ~/tmp
$ wget https://github.com/avimanyu786/TrajectoryMergeAssist/releases/download/v1.2/tma_v1.2.tar.gz
$ tar -xvzf tma_v1.2.tar.gz -C $ HOME

Login via X2GO, load tk-enabled python module, set TMAPATH environment then launch tma.

$ source <(spack module tcl loads --dependencies python+tk)
$ export TMAPATH=$HOME/tma_v1.2/bin
$ export PATH=$PATH:$TMAPATH
$ tma