EFFECTIVE_ENERGY_DRIFT

This is part of the generic module

Print the effective energy drift described in Ref [50]

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 
GROUPA
First list of atoms. 
=1-10 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted). 
=11-20 
EPSILON
compulsory keyword ( default=80.0 )
Dielectric constant of solvent 
=80.0 
I
compulsory keyword ( default=1.0 )
Ionic strength (M) 
=0.1 
TEMP
compulsory keyword ( default=300.0 )
Simulation temperature (K) 
=300.0 The DHENERGY action with label dh calculates a single scalar value
METAD 
ARG
the input for this action is the scalar output from one or more other actions. 
=dh 
HEIGHT
the heights of the Gaussian hills. 
=0.5 
SIGMA
compulsory keyword 
the widths of the Gaussian hills 
=0.1 
PACE
compulsory keyword 
the frequency for hill addition 
=500 
STRIDE
the frequency with which the forces due to the bias should be calculated. 
=2 The METAD action with label 
EFFECTIVE_ENERGY_DRIFT 
PRINT_STRIDE
compulsory keyword 
frequency to which output the effective energy drift on FILE 
=100 
FILE
compulsory 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 
ATOMS
the pair of atom that we are calculating the distance between. 
=10,20 The DISTANCE action with label d calculates a single scalar value
RESTRAINT 
ARG
the input for this action is the scalar output from one or more other actions. 
=d 
KAPPA
compulsory 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 
AT
compulsory keyword 
the position of the restraint 
=0.6 The RESTRAINT action with label 
EFFECTIVE_ENERGY_DRIFT 
PRINT_STRIDE
compulsory keyword 
frequency to which output the effective energy drift on FILE 
=100 
FILE
compulsory 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