Simultaneously process multiple trajectories of the SAME length
Trajectories should follow the naming scheme "traj.001" with each successive trajectory increasing the number
Predict protein-protein association rate constants (ka) using the Transcomp method.
Reference: Transcomp online server; Qin, S., Pang, X., and Zhou, H.-X. Automated prediction of protein association rate constants
1) Create input files
2) Run calculations for association rates
Create new directory for job
Copy PQR files into this directory and rename them "subA.pqr" and "subB.pqr"
Copy the ion.dat file and
run2.sh (main script to run Transcomp) from
Run the following script in the new directory, n = number of CPUs for calculations