I am trying to run a constrained walk simulation for committor analysis of transition path ensembles. I constrain the QM atoms as well as some of the residues
interacting with it using "cons harm force" and run the dynamics, and this calculation starts to become erratic within few steps and crashes. I have attached the
input and the output files here. I would appreciate any help that can make me understand this crash and fix it. Thanks!

Attached Images
consw_inp.txt (1.76 KB, 148 downloads)
SHA1: 0769549639e2bc1f689d8053c9a2e55d817ae5e5
cw_out.txt (177.16 KB, 141 downloads)
SHA1: 7f4bc7393fbd46998c2bb2cce4ff7714ca8d6ab5