VOTCA on /opt/netapps: Difference between revisions
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source VOTCARC | source VOTCARC | ||
If you use the C-shell ( | If you use the C-shell (csh), usr this command instead: | ||
source VOTCARC.csh | source VOTCARC.csh | ||
Latest revision as of 14:26, 10 August 2017
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 ...