# gromacs
if [ -z "$GMXRC" ]; then
    GMXRC="/opt/gromacs-2018/bin/GMXRC"
fi
source $GMXRC

export CUDA_HOME=/opt/cuda

# wham
export PATH="/opt/wham/wham:/opt/wham/wham-2d:${PATH}" # binaries

# pymol2
export PATH="/opt/pymol2:$PATH"

# python
PYTHONPATH="$PYTHONPATH:/opt/modeller/modlib:/opt/modeller/lib/x86_64-intel8/python3.3"
export PYTHONPATH
export LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/opt/modeller/lib/x86_64-intel8"


#backup
#if [[ ! -e /tmp/$(date +%u).sem ]]
#then
#    touch /tmp/$(date +%u).sem
#    bash ~/.sync_home/sync.sh
#fi