Energy Commands
Energy Commands
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Energy Commands

Calculate energies for models and trajectory frames. All printing commands refer to the last energy calculated for either the model or a trajectory frame.

ecut

Syntax:

double ecut(); 
double ecut(cutoff); 
double  cutoff;

Return (or set and return) the cutoff radius used in calculation of the electrostatics for a system.

For example:

ecut(15.0);

sets the electrostatic cutoff radius to 15.0 Å.

elec

Syntax:

void elec(type = "none"); 
string  type = "none";
void elec("coulomb"); 
 "coulomb";
void elec("ewald",  
 alpha,  
 kx,  
 ky,  
 kz); 
 "ewald";
double  alpha;
int  kx;
int  ky;
int  kz;
void elec("ewaldauto",  
 precision); 
 "ewaldauto";
double  precision;

Set the style of electrostatic energy calculation to use, either no electrostatics, coulombic (non-periodic) electrostatics, or Ewald-based electrostatics. For the latter, either the various parameters may be defined explicitly (when "ewald" is the chosen method) or may be estimated for the current system by using "ewaldauto".

frameenergy

Syntax:

double frameenergy(); 

Calculate energy of the current frame of the trajectory associated with the current model.

For example:

double energy = frameenergy();

modelenergy

Syntax:

double modelenergy(); 

Calculate the energy of the current model, which can then be printed out (in whole or by parts) by the other subcommands.

For example:

double e = modelenergy();

printelec

Syntax:

void printelec(); 

Prints out the electrostatic energy decomposition matrix.

For example:

printelec();

printewald

Syntax:

void printewald(); 

Prints the components of the Ewald sum energy.

For example:

printewald();

printinter

Syntax:

void printinter(); 

Prints out the total inter-pattern energy decomposition matrix.

For example:

printinter();

printintra

Syntax:

void printintra(); 

Prints out the total intramolecular energy decomposition matrix.

For example:

printintra();

printenergy

Syntax:

void printenergy(); 

Prints the elements of the calculated energy in a list.

For example:

printenergy();

printsummary

Syntax:

void printsummary(); 

Print out a one-line summary of the calculated energy.

For example:

printsummary();

printvdw

Syntax:

void printvdw(); 

Prints out the VDW energy decomposition matrix.

For example:

printvdw();

vcut

Syntax:

double vcut(); 
double vcut(cutoff); 
double  cutoff;

Return (or set and return) the cutoff radius used in calculation of the VDW interactions for a system.

For example:

vcut(9.0);

sets the VDW cutoff radius to 9.0 Å.

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