VOTCA on /opt/netapps

From LWP-Wiki
Jump to: navigation, search

VOTCA (http://www.votca.org/) has been made available to all LWP users via networked storage.

VOTCA needs Gromacs, therefore you'll first need to set up the environment voor Gromacs:

source GMXRC

Next setup the environment for the VOTCA commands itself:

source VOTCARC

If you use the C-shell (csh), usr this command instead:

source VOTCARC.csh

You can add these commands to your ~/.bashrc file, so it is automatically run every time you open a terminal.

After this you can start all of VOTCA's commands, e.g.

ctp_tools
xtp_map
...

and man pages:

man ctp_tools
man ctp_map
...