Scripts that can serve as templates for Amber MD simulations
Please run the simulations in the following order: min1.in, min2.in, heat1.in, heat2.in, equil.in, and prod.in
tleap.in: an example Amber tleap script
run_expanse.sh: an example SLURM script
pca.cpptraj: an example PCA Amber cpptraj script
clustering folder includes clustering Amber cpptraj scripts (please run them in numerical order)