launching remote schrodinger jobs from maestro

The maestro GUI supports running jobs on remote systems (usually ones with more computational resources). Setting this up requires 3 things: set up SSH with keys to the remote system; configuring schrodinger.hosts for the system; and launching the jobs on the appropriate system.

Configuring schrodinger.hosts

The schrodinger.hosts file should be located (or created) in your home directory; in $HOME/.schrodinger.

An example schrodinger.hosts file:

name: localhost
tmpdir: /tmp/

# remote system
name: sbgrid-zorin
user: my_remote_username
tmpdir: /tmp
processors: 32

launching jobs on the remote system

To launch a job on a remote system, the name under "Host" should match the name line for the remote system in your schrodinger.hosts.