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What is HyperChem?

 

HyperChem is a sophisticated molecular modeling environment that is known for its quality, flexibility, and ease of use. Uniting 3D visualization and animation with quantum chemical calculations, molecular mechanics, and dynamics, HyperChem puts more molecular modeling tools at your fingertips than any other Windows program. 

Our newest version, HyperChem Release 7.5,  is a full 32-bit application, developed for the Windows 95, 98, NT, ME, 2000 and XP operating systems.  HyperChem Release 7.5 incorporates even more powerful computational chemistry tools than ever before, as well as newly incorporated modules, additional basis sets, new drawing capabilities and more.

What's New in HyperChem Release 7.5?

 

  Density Functional Package

Density Functional Theory (DFT) has been added as a basic computational engine to complement Molecular Mechanics, Semi-Empirical Quantum Mechanics and Ab Initio Quantum Mechanics.  This new computational method comes with full capabilities including first and second derivatives so that all the capabilities of other earlier engines are also available with DFT.  These include geometry optimization, infrared and optical spectra, molecular dynamics, Monte Carlo, etc.

A full complement of exchange and correlation functions is available, including eight exchange functionals and eight correlation functionals that can be combined in any fashion.  Also included are four combination or hybrid functions, such as the popular B3-LYP or Becke-97 methods.  A choice of various integration grids, controlling the method’s accuracy, is available to the user.

 

 

  Charmm Protein Simulations

The Bio+ force field in HyperChem represents a version of the Chemistry at HARvard using Molecular Mechanics (Charmm) force field.  Release 7.5 of HyperChem updates this force field with new functional terms and new parameters to represent the latest science from the Charmm community.  

The new parameter sets for Charmm-19 represent new parameters for the bio+ force field of earlier versions of HyperChem, but parameter sets Charmm-22 and beyond represent a newer force field implemented in HyperChem 7.5 that includes a Urey-Bradley term describing interactions between the two terminal atoms of a 3-atom bond angle. 

  Typed Neglect of Differential Overlap (TNDO)

The Typed Neglect of Differential Overlap method is a new semi-empirical method that merges ideas from molecular mechanics and semi-empirical quantum mechanics.  It is designed as a generic semi-empirical method capable of high accuracy when combined with the appropriate parameters.  It uses the molecular mechanics idea of atom “typing” to describe the chemical environment of an atom in a molecule with different types being given different parameters.  This is the key idea that gives molecular mechanics its validity and accuracy in the absence of any quantum mechanical capability.  TNDO combines atom typing a basic quantum mechanical method and allows a rapid semi-empirical method to offer reliable results.  The deficiency is the need to develop parameter sets for different types (different classes of molecules) as in molecular mechanics.

HyperChem 7.5 includes on a first step in this parameter generation but considerable research effort on the part of Hypercube, Inc., HyperChem users, and the general research community is needed to have parameter sets that cover a wide range of chemical situations.  Hypercube’s web site will collect these parameter sets.

  Molecules in Magnetic Fields

It is now possible to explore the structure and reactivity of molecular systems in a uniform magnetic field.  HyperChem 6 added an optional external electric field to the workspace and HyperChem 7.5 adds an optional external magnetic field.  The effect of magnetic fields is relatively unknown but this feature allows interactive exploration of how magnetic fields affect chemical behavior.

Two terms in the Hamiltonian are included.  The first is the interaction of the magnetic field with the orbital angular momentum of electrons and the second is the Zeeman interaction of the magnetic field with the electrons’ spin.  This later term is only present with open-shell systems or calculations that use the Unrestricted Hartree-Fock calculations.  

  Optimization of the Geometry of Excited States

A new optimization method, Conjugate Directions, has been added.  This method allows geometry optimization using only energies without the necessity of computing gradients (first derivatives).  This opens up the possibility of optimizing structures for a number of new situations.  In particular, any state of a Configuration Interaction calculation can be optimized.  These include excited states for the first time.

  Optimization of MP2 Correlated Geometries

A relatively accurate and relatively simple way of including electron correlation in ab initio calculations is Moller-Plesset second-order perturbation theory (MP2).  Previously, HyperChem users could calculate MP2 energies only but now, using the Conjugate Directions optimizer mentioned above, they can calculate the optimized geometry of a structure using MP2 theory. 

  New Rendering of Aromatic Rings

While HyperChem is fundamentally a molecular modeling program, not a drawing program, it is convenient to have available the ability to easily create annotations of molecular structures and drawings that one can use in presentations.  A principal deficiency in this regard has been the lack of a “pretty picture” of aromatic rings since HyperChem represents these with dotted lines, as is convenient for most situations where one is fundamentally interested in modeling not drawing.  With HyperChem 7.5, it is now possible to represent aromatic rings as a more conventional ring with a circle in the middle of it, rather than a ring with dotted bonds.

  Drawing Program

In the evolution of adding convenient drawing capabilities, as just mentioned, HyperChem 6 added the concept of annotations where text (essentially) could be add to the workspace to annotate chemical structures.  These “text” annotations could include many symbols (such as arrows) using various fonts.  With HyperChem 7.5 this drawing capability is extended to lines, ellipses (circles), and rectangles (squares).  These elements can be colored, filled or unfilled, dotted, etc.

They are included in the latest HIN file standard so that HyperChem can be used as a simple drawing program. 

  Interactive Examination and Manipulation of Parameters

Molecular mechanics and semi-empirical methods use a large variety of parameters.  In particular, the new TNDO method lends itself to a variety of parameter sets for a variety of different chemical computations.   It has always been possible to edit the text-based parameter files and re-compile them. With HyperChem 7.5, it is possible to see parameters on-screen associated with selected atoms, bonds, torsions, etc.  These can then be immediately edited if desired.  In addition, it is possible, interactively, to copy whole parameter sets making it feasible to interactively explore different parameters sets in an easy fashion.

  Enhanced Polymer Builder

The polymer builder has been enhanced to create branched polymers as well as linear polymers.  As TAIL is attached to HEAD, it is possible to specify random attachment to either the new HEAD or an old HEAD, creating a branch in the polymer.  In addition to explicitly specifying torsion angles for the HEAD to TAIL join, it is now possible to specify torsion angles for the internal backbone of the monomer; specifically, one can have these monomer backbone angles chosen randomly or as originally specified in describing the monomer.

  New Basis Sets

In conjunction with the new DFT capability of HyperChem 7.5, a large number of new basis sets have been added to the sets already included with HyperChem.  These basis sets are available for either the ab initio module or the DFT module. 

 

Feature Summary

 

Structure Input and Manipulation

Building molecules with HyperChem is simple: just choose an element from the periodic table, and click and drag with the mouse to sketch a structure. Mouse control of rotation around bonds, stereochemistry, and "rubber banding" of bonds makes changing structures easy. Extensive selection, highlighting, and display capabilities make it easy to focus on areas of interest in complex molecules.

  • Select, rotate, translate, and resize structures with convenient mouse controlled tools. Modify settings to control operation of tools.
  • Convert rough sketches into 3D structures with HyperChem's model builder.
  • Apply builder constraints easily: specify bond lengths, bond angles, torsion angles, or the bonding geometry about a selected atom.
  • Specify atom type, atom charge, formal charge and atomic mass.
  • Build clusters and complex molecular assemblies; move individual atoms and molecules as easily as you move groups. 
  • Build peptides and nucleic acids from amino acid and nucleotide residue libraries.
  • Mutate residues and build large molecules incrementally (make changes at any point).
  • Add a periodic box of pre-equilibrated water molecules for aqueous solvation studies. Periodic boundary conditions can be used with other solvent systems, or without solvents.
  • Import structures from standard file formats: Brookhaven PDB, ChemDraw CHM, MOPAC Z-matrix, MDL MOL and ISIS Sketch, and Tripos MOL2 files.

Molecular Display

  • Display structures using ball and stick, fused CPK spheres, sticks, van der Waals dots, and sticks with vdW dots; switch easily between rendering styles.
  • Specify shading and highlighting, stick width, and the radii of spheres. Stereo and perspective viewing are also available.
  • Display a Ray Traced image of the molecules  in the workspace.
  • Select and name sets of atoms for custom display or monitoring of properties.
  • Set and display custom labels for atoms.
  • Display bond labels showing the current bond length or the currently computed quantum mechanical bond order.
  • Display protein backbones using ribbons, with optional display of sidechains. 
  • Highlight potential hydrogen bond interactions.
  • Display dipole moment vectors and gradient vectors.

Computational Chemistry

Use HyperChem to explore quantum or classical model potential energy surfaces with single point, geometry optimization, or transition state search calculations. Include the effects of thermal motion with molecular dynamics, Langevin dynamics or Metropolis Monte Carlo simulations. User defined structural restraints may be added.

Types of Calculations

  • Single point calculations determine the molecular energy and properties for a given fixed geometry. 
  • Geometry optimization calculations employ energy minimization algorithms to locate stable structures. Five minimization algorithms are provided.
  • Vibrational frequency calculations find the normal vibrational modes of an optimized structure. The vibrational spectrum can be displayed and the vibrational motions associated with specific transitions can be animated.
  • Transition state searching locates the metastable structures corresponding to transition states using either Eigenvector Following or Synchronous Transit methods. Molecular properties are then calculated.
  • Molecular dynamics simulations compute classical trajectories for molecular systems. Quantum forces can be used to model reactive collisions. Heating, equilibration, and cooling periods can be employed for simulated annealing and for studies of other temperature dependent processes. Both constant energy and constant temperature simulations are available.
  • Langevin dynamics simulations add frictional and stochastic forces to conventional molecular dynamics to model solvent collisional effects without inclusion of explicit solvent molecules.
  • Metropolis Monte Carlo simulations sample configurations from a statistical ensemble at a given temperature and are useful for exploring the possible configurations of a system as well as for computing temperature dependent equilibrium averages.

Computational Methods

Ab Initio Quantum Mechanics

  • Choose from many commonly used basis sets (STO-1G to D95**) including the standard STO-3G, 3-21G, 6-31G*, and 6-31G** basis sets
  • Extra basis functions ( s, p, d, sp, spd ) can be added to individual atoms or to groups of atoms.
  • Users can also define their own basis sets or modify existing basis sets easily using HyperChem's documented basis set file format. 

Semi-empirical Quantum Mechanics

  • HyperChem offers ten semi-empirical molecular orbital methods, with options for organic and main-group compounds, for transition metal complexes, and for spectral simulation.
  • Choose from Extended Huckel, CNDO, INDO, MINDO/3, MNDO, MNDO/d, AM1, PM3 (including transition metals), ZINDO/1 and ZINDO/S.

Molecular Mechanics

  • Four force fields provide computationally convenient methods for exploring the stability and dynamics of molecular systems.
  • Added flexibility of user defined atom types and parameters.
  • Choose from MM+, a general purpose force field, and three specialized biomolecule force fields: Amber, BIO+, and OPLS.

Mixed Mode Calculations

  • HyperChem allows you to perform quantum calculations on part of a molecular system, such as the solute, while treating the rest of the system classically. This boundary technique is available for all the quantum methods, with some limits for ab initio calculations.

Customize and Extend HyperChem with the Chemist's Developer Kit

  • Streamline HyperChem's menus. Add new graphical and computational features; create custom menus for specific applications.
  • Interface to Visual Basic, C, C++ and FORTRAN programs. Add dialog boxes as well as menu items. For example, you could use HyperChem for visualization of structures and results from non-graphical quantum chemistry programs.
  • Link HyperChem procedures to other Windows programs such as MS Word and Excel; direct selected results to these applications for convenient analysis and reporting.
Results with HyperChem

Display

  • Rendering choices: Ball-and-stick, fused CPK spheres with optional shading and highlighting. Also vdW dots, cylinders and overlapping spheres.
  • Ribbon rendering for protein backbones, with optional sidechain display.
  • 3D Isosurfaces or 2D contour plots of: total charge density, molecular orbitals, spin density, electrostatic potential (ESP), ESP mapped onto 3D charge density surface
  • Isosurface rendering choices: wire mesh, Jorgensen-Salem, transparent and solid surfaces, Gouraud shaded surface. User specified grid and isosurface value.
  • During simulations, display and average kinetic, potential, and total energy, as well as values of user specified bond lengths, bond angles, or torsion angles.
  • Animate vibrational modes.
  • Display2D or 3D potential energy plots

Customize and Automate 

  • Construct custom menus
  • Automate routine operations with scripts
  • Send selected data to files or workspace
  • Add new features as menu items, or run from scripts

Interface and Extend 

  • Construct a custom interface to programs written in VB, C/C++, or FORTRAN
  • Send HyperChem results to MS Word or Excel
  • Interface with other desktop programs

Predict

  • Relative stabilities of isomers
  • Heats of formation
  • Activation energies
  • Atomic charges
  • HOMO-LUMO energy gap
  • Ionization potentials
  • Electron affinities
  • Dipole moments
  • Electronic energy levels
  • MP2 electron correlation energy
  • CI excited state energy
  • Transition state structures and properties
  • Non-bonded interaction energy
  • UV-VIS absorption spectra
  • IR absorption spectra
  • Isotope effects on vibrations
  • Collision effects on structural properties
  • Stability of clusters

Save Results

  • Use Import/Export option to save results of quantum mechanics calculations or to view results generated by other programs.
  • Use HyperChem Data to store structures and properties in a custom molecular database.
  • Create Reaction Movies in AVI format.
  • Save as HTML page to store and display teh structure, orbitals, IR and UV spectra and IR spectra with normal modes.

Integrated Modules

RAYTRACE

The Raytrace module enables you to create stunning raytraced images of molecules in the workspace by bridging with the very high-level graphics visualization application known as Persistence of Vision (POV) Ray for Windows.

  • Automatically generate POV-Ray input files describing the molecule.
  • Run POV-Ray to generate high quality images in any of several graphic file formats supported by POV-Ray.

RMS Fit

RMS Fit provides a new tool for comparing structures of molecules in HyperChem, augmenting the existing overlay function and the flexible fitting provided by restrained optimizations.

The RMS Fit module lets you carry out the following tasks:

  • Overlay two molecules by minimizing the distance between corresponding atoms in the two target molecules, displaying the residual error.
  • Have the corresponding atoms be all atoms, or selected atoms only.
  • Designate the corresponding atoms by their numbering within a molecule, or by the order in which you select them.

SEQUENCE EDITOR

Sequence Editor provides additional tools for manipulating strings of amino acids in HyperChem. The Sequence Editor brings the following capabilities to HyperChem:

  • Read FASTA files consisting of strings of one-letter amino acid designators.
  • Specify secondary structure, including alpha helix, extended, parallel and anti-parallel beta sheets, three types of beta turns, and random coil, and put the resulting structure into HyperChem.
  • Get polypeptides from HyperChem with secondary structure designators.
  • Search for specific amino acid sequences in a polypeptide.
  • Show the polarity of each amino acid in the sequence, and display the distribution of each type.
  • Compare the similarity of two polypeptides, using a Dayhoff matrix (dot plot) approach.

CRYSTAL BUILDER

With Crystal Builder you can build up crystals in HyperChem by hand, by entering fractional coordinates, or choose from a set of samples provided. Crystal Builder gives you control over the face you view, and the size of the crystal you build; it also allows you to read Cambridge Crystal Database files into HyperChem. The Crystal Builder includes the following features:

  • Read in Cambridge Crystallographic Database files (FDAT), and place them in HyperChem.
  • Over 20 sample crystal structures included, particularly useful in educational contexts.
  • Control crystal size and shape (number of unit cells in each direction).
  • Control which crystal face you view, by specifying Miller indices.
  • For manual building of crystals, you can specify unit cell angles and lengths (a, b, c) for each of the eight basic crystal types, plus face centered cubic and body-centered cubic. All distinct space groups are not included, so you may need to calculate special positions as required for the different space groups.

SUGAR BUILDER

With Sugar Builder you can construct polysaccharides from individual saccharide components. The Sugar Builder's features include the following:

  • Build polysaccharides from aldoses and ketoses, as well as amino sugars and N-acyl sugars, Inositol and deoxy sugars.
  • Terminate the polysaccharides using any of the thirteen blocking groups provided.
  • For each saccharide, you have control over the isomer (D or L), the form (acyclic, a, or b), the angles (f, y and w), and the connection site.
  • Construct polymers from other, possibly non-saccharide, components using the user-defined component dialog box.
  • Link polysaccharide strands, with full specification of site and angles.
  • Carry out simulations, using an extension of the AMBER force field specifically intended for saccharides [S. W. Homans, Biochemistry 29, 9110 (1990)]. This force field allows you to carry out calculations on some, but not all, polysaccharides. (HyperChem's MM+ force field will also compute properties of polysaccharides).

CONFORMATIONAL SEARCH

The Conformational Search module is a tool for finding and saving stable structures of molecules, using stochastic approaches based on modification of torsion angles.

Conformational Search has a wide range of options to tune the search for your particular needs. The general approach is to twist selected torsion angles of the system to distort a structure and, if certain tests are met, optimize to obtain a new candidate structure. The new structure can be accepted or rejected as a structure of interest according to a variety of criteria. Here is a list of some of the more important facilities of Conformational Search:

  • Select the torsion angles you wish to vary using HyperChem's selection methods.
  • Study ring flexibility using our implementation of the torsional flexing method of Kolossvary and Guida [J. Comput. Chem., 14, 691, (1993)].
  • Choose between random walk and a usage-directed approach [G. Chang, W. C. Guida and W. C. Still, J. Am. Chem. Soc., 111, 4379 (1989)] to generate a sequence of conformations.
  • Save all acceptable structures as the run progresses, and restart previous searches.
  • Filter structures prior to optimization by checking for close contacts and torsion angles that are similar to previously optimized structures, and after optimization for inversion of chiral centers.
  • Following optimization, eliminate duplicate structures by comparing energies, torsion angles, and RMS fit residual errors, automatically taking account of user specified equivalent atoms.
  • Save full details of the search to a file. Structures can be read back in and put into HyperChem by simply selecting the structure of interest and executing a single command.
  • Display results in tables that can be copied into spreadsheets for further analysis.

QSAR PROPERTIES

QSAR Properties allows calculation and estimation of a variety of molecular descriptors commonly used in Quantitative Structure Activity Relationship (QSAR) studies. Most of the methods were developed for and are primarily applicable to organic molecules.

Here are some of the properties you can estimate using QSAR Properties:

  • Atomic charges, using the Gasteiger-Marsili method [Tetrahedron, 36, 3219 (1980)].
  • Van der Waals and solvent accessible surface areas, using a rapid, approximate method due to W. C. Still and coworkers [W. Hasel, T. F. Hendrickson, W. C. Still, Tet. Comput. Meth., 1, 103 (1988)], or using a slower grid based method.
  • Molecular volumes, bounded by Van der Waals or solvent accessible surfaces, using a grid method.
  • Hydration energy (for peptides and similar systems), using our implementation of a method parametrized by Scheraga et al. [T. Ooi, M. Oobatake, G. Nemethy and H. Scheraga, Proc. Natl. Acad. Sci. USA 84, 3086 (1987)], based on the approximate surface area calculation.
  • Log P (the log of the octanol-water partition coefficient), a hydrophobicity indicator, using our implementation of an atom fragment method developed by Ghose, Pritchett and Crippen [J. Comput. Chem., 9, 80 (1988)]. For a sample of organic molecules, the method yields a correlation coefficient (r) with experimental values of 0.92 and a standard error of 0.36.
  • Refractivity, also using an atom-based fragment method due to Ghose and Crippen [J. Chem. Inf. Comput. Sci., 27, 21 (1987)]. For a sample of organic molecules, the method yields a correlation coefficient (r) with experimental values of 0.995 and a standard error of 1.1.
  • Polarizability, using an atom-based method due to K. J. Miller [J. Am. Chem. Soc., 112, 8533 (1990)]. For a sample of organic molecules, the method yields a correlation coefficient (r) with experimental values of 0.991 and a standard error of 9.3.
  • Mass, using a straightforward method.
  • QSAR Properties can compute the property for the current system in HyperChem, or operate in standalone mode with HyperChem Input (HIN) files.
  • Carry out batch calculations directly from spreadsheets supporting Windows Dynamic Data Exchange, using the spreadsheet macro language.
  • Send results to a results window, and save to a log file.

SCRIPT EDITOR

HyperChem's scripting capability is one of its most versatile features, allowing it to be controlled from outside using scripts or external programs. The Script Editor is a tool to assist you in developing scripts in the HyperChem language, and to send script messages directly to HyperChem as a command line.

Script Editor's features include the following:

  • Send script messages directly to HyperChem using a command line.
  • Paste script messages from a dialog box, which lists all available script messages.
  • Read in your existing script files, and save lists of messages for later use.
  • Execute any number of script messages.
  • Retrieve information from HyperChem, display it in a window, and save it to a file. Results of calculations, or details of the current molecular system, can be saved in this manner.
 

New Force Fields

HyperChem added significant new capability to the AMBER method of molecular mechanics by including up-to-date modifications of this force field. AMBER code supports 5 parameter sets with their associated functional forms:

  • Amber 2
  • Amber 3
  • Amber for saccharides
  • Amber 94
  • Amber 96
  • Amber 99

Default Parameter Scheme for AMBER and OPLS

Any AMBER or OPLS computation can continue computing with default parameters, when explicit parameters are missing from the relevant parameter file. The normal AMBER and OPLS parameter  scheme fails when explicit parameters associated with "atom types" are not available. with default parameters, no calculation fails for lack of parameters.

ESR Spectra

Calculated values of Hyperfine Coupling constants are also available, for characterizing the ESR spectra of open shell systems. 

Electric Polarizabilities

Computation of polarizability tensors is available.

Plots of Potential Energy

You can select one or two structural features (bond length, torsion angle etc.) and request a plot of the potential energy as a function of either a single structural feature (2D plot) or two structural features (3D plot).

Protein Design

You can cut and paste any amino acid sequence. That is, a piece can be cut out, a piece inserted, or a sequence of one length replaced by a new sequence of a different length. Annealing operations are, of course, required for the rest of the protein to adapt to these modifications.

Electric Fields

It is possible to superimpose an applied electric field on any calculation. For example, a charged system will now drift in the workspace during a molecular dynamics run if an external electric field has been applied. Studying molecular behavior in an electric field is now possible.

Annotations

While it has always been possible to copy the rendering of molecules in HyperChem into a file or onto the clipboard and then transfer the rendering into a drawing or painting program to prepare overhead transparencies or other presentation material, directly creating such material without leaving HyperChem is now possible.

An annotation in HyperChem is a length of text that can be placed anywhere in the workspace. Because the text can have attributes such as a font, a color, and a size, it is possible to create annotations such as arrows, lines, circles, rectangles and any number of other drawing primitives. Annotating the molecules that are being modeled in HyperChem allows you to print the workspace and more easily describe to others the results of your modeling.

HyperChem contains a number of features associated with creating and manipulating these annotations. Because they exist in a plane or layer that is independent of the molecular or modeling plane, they augment rather than collide with the modeling of earlier versions of HyperChem. At the same time by being able to show or print both planes at the same time, a rich set of annotation options is possible.

While that is not the primary intent, HyperChem could now be used to prepare illustrations independent of chemistry and molecular modeling.

Charge and Multiplicity are Saved

The total charge and spin multiplicity are now stored in the HIN file and are restored when a molecular HIN file is read. Earlier, these had to be set interactively for any new molecule in the workspace.

Drawing Constraints

It is now possible to constrain your drawing of 2D molecules so that the the resultant drawn molecule has uniform bond lengths and angles and resembles a standard 2D molecular representation as might be seen in textbooks. These constraints have no effect on the subsequent 2D to 3D model building.

Graphical Display of Gradients

It is possible to visualize the gradient (force) on any atom as a vector.  Any set of atoms can display these vectors.

Bond Labels

A set of dynamically updated labels are available for bonds as well as atoms and residues. These bond labels can be one of:

  • Bond length
  • Bond order - as calculated quantum mechanically

Enhanced Selection Capability

HyperChem operations depend to a great extent on one’s ability to select a subset of atoms.  For example, it is possible to select atoms based on the range of various computed quantities such as their atomic charge or atomic gradient. Thus, for example, one can now select all atoms with a charge between -0.1 and 0.1.

The atom selection options are organized as either a selection based on a "string" property of an atom, such as the atom type (e.g. CH), or a "number" property such as the atom charge described above.

Whether you use HyperChem's many internal features or build a live link with your other chemistry programs, the benefit of working with HyperChem Release 7  is that you are free to focus on the things that you do best. HyperChem does the rest.

 

For Further Information:

Molecular Mechanics with HyperChem

Quantum Mechanics with HyperChem

Visualization and Manipulation of Molecules with HyperChem

Structure Optimization with HyperChem

Extension and Customization with HyperChem

Molecular Dynamics with HyperChem

 

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