This is part of the generic module

Print the effective energy drift

The method used to calculate the effective energy drift is described in Ref [53]

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.

Click on the labels of the actions for more information on what each action computes

dh: DHENERGY GROUPAFirst list of atoms. =1-10 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted). =11-20 EPSILONcompulsory keyword ( default=80.0 )
Dielectric constant of solvent =80.0 Icompulsory keyword ( default=1.0 )
Ionic strength (M) =0.1 TEMPcompulsory keyword ( default=300.0 )
Simulation temperature (K) =300.0 The DHENERGY action with label dh calculates a single scalar value
METAD ARGthe input for this action is the scalar output from one or more other actions. =dh HEIGHTthe heights of the Gaussian hills. =0.5 SIGMAcompulsory keyword 
the widths of the Gaussian hills =0.1 PACEcompulsory keyword 
the frequency for hill addition =500 STRIDEthe frequency with which the forces due to the bias should be calculated. =2 The METAD action with label 
EFFECTIVE_ENERGY_DRIFT PRINT_STRIDEcompulsory keyword 
frequency to which output the effective energy drift on FILE =100 FILEcompulsory keyword 
file on which to output the effective energy drift. =eff The EFFECTIVE_ENERGY_DRIFT action with label

This is to monitor if a restraint is too stiff

Click on the labels of the actions for more information on what each action computes

d: DISTANCE ATOMSthe pair of atom that we are calculating the distance between. =10,20 The DISTANCE action with label d calculates a single scalar value
RESTRAINT ARGthe input for this action is the scalar output from one or more other actions. =d KAPPAcompulsory keyword ( default=0.0 )
specifies that the restraint is harmonic and what the values of the force constants
on each of the variables are =100000 ATcompulsory keyword 
the position of the restraint =0.6 The RESTRAINT action with label 
EFFECTIVE_ENERGY_DRIFT PRINT_STRIDEcompulsory keyword 
frequency to which output the effective energy drift on FILE =100 FILEcompulsory keyword 
file on which to output the effective energy drift. =eff The EFFECTIVE_ENERGY_DRIFT action with label

Glossary of keywords and components

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

Options

ENSEMBLE	( default=off ) Set to TRUE if you want to average over multiple replicas.
FMT	the format that should be used to output real numbers
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