Ally Leicht : MSR19_Fall May 28, 2019

Weeks: 12
Accomplishments:
 Completed GTA training
 Written program to calculate trajectories with small deviations from transition state
that still have a s(t) = 0

Accountability:
‡ Modify _gen.py addition for formic acid
o Have been working out kinks in the _gen and traj_gen codes before modifying for
formic acid
‡ Write code to calculate the error of the FSC
o Have yet to begin.
‡ Next steps of normal mode corrections
o Have been able to incorporate normal modes, normal mode coefficients, and
imaginary coefficients, in order to calculate mu and other potential starting
coordinates
Goals:
‡ Troubleshoot .sh file in order to run 50(+) different initial trajectories across 100(+)
arrays.
‡ Use grep/awk to pull normal modes and coefficients out of frequency files
‡ Balance teaching, class, and social so don’t hit burnout
‡ Find time to dedicate to furthering research
‡ Interviews
‡ Help students be successful and find their passion
Hurdles/Pain Points:
 Keeping up on grading