This is part of the generic module |
Print the effective energy drift described in Ref [29]
STRIDE | ( default=1 ) should be set to 1. Effective energy drift computation has to be active at each step. |
FILE | file on which to output the effective energy drift. |
PRINT_STRIDE | frequency to which output the effective energy drift on FILE |
ENSEMBLE | ( default=off ) Set to TRUE if you want to average over multiple replicas. |
RESTART | allows per-action setting of restart (YES/NO/AUTO) |
UPDATE_FROM | Only update this action from this time |
UPDATE_UNTIL | Only update this action until this time |
This is to monitor the effective energy drift for a metadynamics simulation on the Debye-Huckel energy. Since this variable is very expensive, it could be conveniently computed every second step.
dh: DHENERGY GROUPA=1-10 GROUPB=11-20 EPSILON=80.0 I=0.1 TEMP=300.0 METAD ARG=dh HEIGHT=0.5 SIGMA=0.1 PACE=500 STRIDE=2 EFFECTIVE_ENERGY_DRIFT PRINT_STRIDE=100 FILE=eff
This is to monitor if a restraint is too stiff
d: DISTANCE ATOMS=10,20 RESTRAINT ARG=d KAPPA=100000 AT=0.6 EFFECTIVE_ENERGY_DRIFT PRINT_STRIDE=100 FILE=eff