Restrictions on use
As of February 2017 these files are available under a Creative Commons Attribution-ShareAlike License. All users are therefor able to access and use them.
Set up procedure
AMBER16
The files are available in AMBER16 in the $AMBERHOME/dat/slko directory.
AMBER12 or 14
Please do all of these steps in the directory from which you wish to submit your job.
- Load the modulefile for the version of amber you wish to use. For example:
module load apps/intel-12.0/amber/14
- Create a symlink to the central executable directory:
ln -s $AMBERHOME/exe exe
- Next we change the location of
AMBERHOME so that it points to where we have installed the Slater-Koster files relevant to your job. Importantly because we’ve already loaded the modulefile other essential things, such as intel compilers and mpi, remain unaffected by this
variable change:
export AMBERHOME=$AMBERHOME/dat/slko/3ob-3-1
- Create a job submission script as usual and submit as usual.
Available files
All – Amber16 – available by default in $AMBERHOME/dat/slko
mio-1-1 – installed 13 Feb 2017 (Amber12 and 14).
3ob-3-1 – installed 09 Dec 2016 (Amber 12 and 14).
Other sets can be installed in request providing the Restrictions on Use are met.
