getcpmdvels.sh : BASH script to extract velocity information from CPMD Trajectory files and obtain Velocity Fourier Transforms using octave
 Usage: ./getcpmdvels.sh 18 <output vels file>

getengcons.sh : BASH script to extract energy data from GAMESS DRC calculation 
 Usage: ./getengcons.sh nh3-drc.out (output is written to energy.dat)

getcoordvels.sh : BASH script to extract coordinates and velocities from GAMESS DRC calculations and obtain Velocity Fourier Transforms using octave
 Usage: ./getcoordvels.sh nh3-drc.out 4 0.25 <output: coords file in xyz format> <output: vels file> <output: ftvels file> 
 Visualize using vmd: vmd -e traj.vmd <output: coords file in xyz format>

getmwvels.awk : AWK script to extract mass weighted velocities from GAUSSIAN ADMP calculations
 Usage: ./getmwvels.sh water-hexamer-cage-admp.log 18 <output: mwvels file> 

gettrajxyz.awk : AWK script to extract nuclear coordinates from GAUSSIAN ADMP calculations
 Usage: ./gettrajxyz.sh water-hexamer-cage-admp.log 18 <output: coords file in xyz format>
 Visualize using vmd: vmd -e traj.vmd <output: coords file in xyz format>

nh3-drc.out : GAMESS DRC output file

TRAJECTORY : CPMD Trajectory file

water-hexamer-cage-admp.log : GAUSSIAN ADMP output file
