The following pathdata file was used on a distributed memory machine. It loads an initial path from path.info.startup and creates min.A and min.B files containing the entries 1 and 9 and 1 and 16, respectively. 1000 iterations of the committor probabilities are performed every cycle, removing minima with one connection or fewer, and using a successive overrelaxation parameter of 1.99. Rate constants are calculated using graph transformation every 10 cycles, again removing minima with one connection or fewer.
NATOMS | 56 |
SYSTEM | BL |
STARTFROMPATH | startup 9 16 |
COMMENT | ADDPATH add |
GT | 1 10 |
TEMPERATURE | 0.42 |
DSCALE | 3.0 |
PSCALE | 1.0 |
PFOLD | 1000 1 1.99 |
CYCLES | 500 |
CONNECTIONS | 1 |
SEED | 1 |
PERTURB | 0.3D0 |
ETOL | 0.0000005D0 |
ITOL | 0.1 |
DIRECTION | AB |
EXEC | /home/wales/bin/OPTIM.3.2 |