EFFECTIVE_ENERGY_DRIFT
 This is part of the generic module

Print the effective energy drift described in Ref [21]

Compulsory keywords
 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
 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
Examples

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