# This directory contains example input and output files to run NEWREAXFFOPTIM (OPTIM interface to Tapered ReaxFF).
# The system is a cluster of 24 carbon atoms.
# The endpoints (`start` and `finish`) are intermediate minima #1 and #2 from a previous (separate) initial
# connection run that was having trouble connecting (several gaps remained without connection).
# Thus, these minima, that belong to one of those gaps, were extracted to perform an isolated connection attempt
# in OPTIM to facilitate tuning of parameters for a succesful connection.
#
# The example serves to demonstrate the extreme noise of the PES of typical ReaxFF force fields.
# Such noise translates into an exponentially large number of transition states between nearly identical minima.
# Thus, special parameter tuning is required to find a connected path in such cases.
#
# General Recommendations:
# 1. Large number of DNEB images (200-600)
# 2. Adjustable DNEB spring constant (ADJUSTK 5 6.0 1.03D0 5.0D0 1.0D2)
# 3. Redistribute the DNEB images every now and then (NEBREDISTRIBUTE -350 or even more frequently: -200)
# 4. Use tight convergence on minimisations (1.0D-8)
# 5. Use a MAXIMFACTOR of 0.01 to not miss very low (unphysical) barriers
# 6. Use tight convergence criteria on Rayleigh-Ritz (BFGSTS 7000 3 10 0.00001)
# 7. Use STEPMIN to prevent situations where very small eignvalues cause premature convergence
