61 results about "Dynamical simulation" patented technology

The invention provides a deep rock mass creep-seepage coupled near-field dynamics simulation method and system, and relates to the technical field of geotechnical engineering.The method comprises the steps that a near-field dynamics numerical calculation model is established based on geological survey data; based on the Burgers creep constitutive model, a near-field dynamic creep-seepage coupling basic motion equation is formed; and carrying out rock mass creep process simulation considering the seepage effect by utilizing the near-field dynamics numerical calculation model and the creep-seepage coupling basic motion equation, and carrying out iterative solution on stress, strain, displacement, water pressure and damage of each time step in the simulation process until iteration stop conditions are met, so as to obtain the rock mass creep process. And finally, obtaining distribution characteristics of a rock mass displacement field, a damage field and a seepage field and a creep characteristic curve, and realizing near-field dynamic simulation of a rock mass creep-seepage coupling process. According to the method, the technical blank of near-field dynamics in the field is filled, and the long-term stability of the engineering rock mass and the disaster evolution process are accurately reproduced and predicted.

The invention provides an ultra-deep high-pressure gas well variable-flow-state sand-carrying capacity evaluation method, and relates to the technical field of oil-gas exploration, and the method comprises the steps: collecting well logging data of a target gas well, constructing a gas-liquid two-phase flow parameter expression, and carrying out the quantitative analysis of key flow characteristics such as the gas content and the speed; a mathematical model is established by applying an H-K flow state judgment criterion, and numerical simulation is performed in combination with fluid dynamics simulation software, so that the flow state in the shaft is accurately identified and distinguished; then, according to high-temperature and high-pressure characteristics under actual working conditions and sand shape information monitored in a mine field, carrying out secondary correction on the resistance coefficient CD so as to improve a sand-carrying capacity prediction model; and finally, the critical sand-carrying flow velocity and yield are calculated based on the corrected model, and a scientific basis is provided for setting the sand-carrying capacity and reasonable production parameters of the gas well in different flow states. Safe and efficient development of a gas reservoir is guided, production parameter setting is optimized, and long-term stable and efficient operation of a gas well is ensured.

The invention discloses a particle accelerator multi-particle dynamics efficient simulation method, system and device and a medium. The method comprises the steps that a small number of macro particles are sampled from an initial macro particle beam to form a new macro particle beam; performing multi-particle beam flow dynamics simulation on the new macro particle beams by adopting a PIC algorithm, and projecting the new macro particle beams to four two-dimensional phase spaces in a distributed manner to generate low-resolution phase diagrams of the four two-dimensional phase spaces; obtaining beam physical parameters based on the new macro particle beam; and inputting the low-resolution phase diagram and the beam physical parameters into a beam halo super-resolution network, and outputting a high-resolution phase diagram of each phase space to realize multi-particle beam flow dynamics simulation. Therefore, by combining a traditional numerical calculation method and an artificial intelligence technology, the problem that an existing artificial intelligence algorithm is weak in generalization ability in the field of beam dynamics simulation is solved, rapid and high-precision simulation of the large-scale multi-particle beam flow dynamics process is achieved, and the method is applied to the field of particle accelerator beam dynamics simulation.

A method of performing computation using a hybrid quantum-classical computing system comprising a classical computer and a quantum processor includes computing, by use of a classical computer, short-range inter-particle interaction energies and self-energies of a group of interacting particles, transforming the quantum processor from an initial state to a charge-position encoded state, applying Quantum Fourier transformation to the quantum processor, measuring an estimated amplitude of the Fourier transformed superposition state on the quantum processor, computing long-range inter-particle interaction energies based on the measured estimated amplitude of the Fourier transformed superposition state, and computing and outputting a sum of the short-range inter-particle interaction energies, the self-energies of the system, and the long-range inter-particle interaction energies as a total inter-particle interaction energies of the system.

The invention discloses a fan site selection method and system based on different-mode nested grids, and belongs to the technical field of fan site selection, and the method comprises the steps: firstly constructing a large-region sea ice background field by using global data to preliminarily screen candidate regions, then constructing a small-region high-resolution background field through a grid nesting technology, and carrying out the dynamic simulation, according to the method, a sea ice evolution field is obtained, an initial field is corrected by fusing field and satellite data, errors are quantized, comprehensive scoring is carried out to screen target site selection, finally, simulation parameters are dynamically optimized according to actually measured data, and a final site selection is determined through iterative correction. According to the method, multi-scale evaluation from macroscopic preliminary screening to microcosmic fine screening is realized, and through data fusion and dynamic optimization, the precision and reliability of fan site selection in a complex sea ice environment are remarkably improved.

The invention discloses a personalized display recommendation method based on multi-dimensional behavior characteristics. The method comprises the steps that S1, multi-dimensional behavior data of a user is collected and analyzed into a cognitive discharge event; s2, performing time sequence fusion and dynamic attenuation processing on the event stream, and constructing a user cognitive vector; s3, using a ColBERT model to encode display content, and constructing a content semantic field tensor; s4, calculating a semantic association degree based on the tensor set, and constructing a content universe network; s5, mapping the user cognitive vector and the content universe into an improved HMC algorithm, introducing a cognitive inertia factor, simulating a particle dynamics trajectory, and calculating resonance intensity; s6, inputting the resonance intensity list into a prediction model to generate a predictive recommendation list; and S7, selecting and rendering a final display form according to the list. According to the method, deep modeling of the cognitive state of the user and accurate quantification of the content value are achieved, and the recommendation accuracy and timeliness are remarkably improved through dynamic simulation and trend prediction.

The invention relates to the technical field of die casting intelligent manufacturing, and discloses an online monitoring and process compensation method and system for residual stress and deformation of a die casting. The method comprises the following steps: embedding a distributed temperature-stress composite sensor array in a mold cavity, and synchronously acquiring temperature and stress signals; after the signal is purified, a space-time correlation matrix is constructed to quantify a thermal-mechanical coupling relation; identifying a stress distribution mode through a support vector machine model, and positioning a fluctuation abnormal region; analyzing a defect mechanism based on mutual information and Granger causality test, and calculating a pore formation probability in combination with fluid dynamics simulation data; matching the pore high-risk location with a historical crack correlation model to generate a crack prediction index; and performing inversion optimization on the mold filling speed and pressure parameters by using the potential quality hazard evaluation function. Real-time monitoring of residual stress and deformation in the die-casting process, defect dynamic traceability and process online optimization are achieved, and air hole and crack defects are effectively restrained.

The invention discloses a molecular dynamics simulation method for CO2-ion oil displacement, and belongs to the technical field of CO2 oil displacement. The method comprises the steps that an oil molecule model, a water molecule model, a CO2 molecule model, a CaCl2 molecule model and a graphene plate model corresponding to target oil reservoir characteristics are established; carrying out geometric structure optimization on each model; the optimized molecular model is assembled into a 'CO2-CaCl2-H2O' ternary displacement system, and molecular dynamics simulation is executed; during simulation, an NVT ensemble is selected, periodic boundary conditions are applied, a COMPASS II force field is adopted, atomic potential parameters are configured, and after operation energy is minimized and temperature is initialized, displacement process simulation is executed; and quantitatively evaluating the oil displacement effect of the displacement medium of the 'CO2-CaCl2-H2O' ternary system on the basis of the trajectory file output by simulation. According to the method, the behavior of molecules under the synergistic effect of multiple displacement media can be better explained, the oil displacement micromechanism under the synergistic effect of the multiple displacement media is embodied, and the method has important significance for optimizing the compact oil reservoir development effect and improving the recovery efficiency.

The invention provides an urban inland inundation simulation method and a risk early-warning risk-avoiding system based on coupling of a one-dimensional model and a two-dimensional model. The method comprises the following steps: performing one-dimensional and two-dimensional hydrodynamic simulation on urban inland inundation rainstorm and flood based on SWMM and OpenFOAM; establishing a water exchange interface between the first model and the second model, dynamically calculating exchange flow according to a water level relationship, and establishing and executing a two-dimensional model coupling mechanism; based on a coupling mechanism, running simulation and outputting data and results; building an urban model based on a Cesium platform, and inputting flood routing data obtained based on model coupling to realize visual simulation of urban inland inundation flood routing; a risk early-warning risk-avoiding system is built on the basis of a visual result and in combination with emergency management theoretical knowledge and comprises a waterlogging simulation module, an early-warning module, a risk zoning module and a risk-avoiding transfer module; risk area division of a target area is realized based on double factors of water depth and flow velocity, and a corresponding optimal risk avoiding route is planned based on a Dijkstra algorithm.

The invention relates to the technical field of steel rail damage, and provides a near-field dynamics simulation method for steel rail head multi-crack competitive propagation, which comprises the following steps: establishing a near-field dynamics plane stress model of a steel rail head and dispersing the near-field dynamics plane stress model into particles; defining a particle interaction domain by adopting a double-vision-field key-based near-field dynamics method; setting boundary conditions and introducing a plurality of initial cracks on the surface of the rail head; applying a load to simulate a wheel-rail rolling contact process; simulating a multi-crack competitive expansion behavior based on the fracture state and fatigue life evolution of the key; and the interaction between the cracks is quantified by calculating the opening displacement and the sliding displacement of the crack tip. According to the method, the limitation that only a single crack can be simulated in the prior art is overcome, competitive expansion high-precision simulation of multiple cracks under the dynamic load is realized, the experiment cost is remarkably reduced, and a scientific basis is provided for steel rail fatigue damage assessment and maintenance decision making.

The present application relates to a kind of metal sheet space bending method, device, electronic equipment and readable medium, wherein the above-mentioned method includes: obtaining preset face group, spreading preset face group to plane, marking the position of common boundary of adjacent curved surface, the included angle of adjacent curved surface and the edge profile of plane;Construct two-dimensional grid surface;Based on two-dimensional grid surface, construct dynamics simulation, carry out three-dimensional shape prediction, obtain three-dimensional shape prediction result, wherein three-dimensional shape prediction result includes multiple intermediate three-dimensional prediction shape;According to the corresponding relationship of the morphological change of mechanical arm movement path and metal sheet bending process, included angle and three-dimensional shape prediction result, obtain the movement path of mechanical arm;Based on movement path, metal sheet is bent in space.This method completely abandons the technical route that metal sheet must rely on die to be bent at present, can quickly test whether its bending form meets the requirements in design stage.

The invention discloses a SiC wafer surface oxidation behavior simulation method, system and device, and relates to the technical field of molecular dynamics simulation, and the method comprises the following steps: initializing a plurality of roughness related parameters in MATLAB, and setting simulation box sizes of a Si surface initial model and a C surface initial model; reading atomic positions in the Si surface initial model and the C surface initial model; circulation is carried out on different roughness related parameters, and a corresponding rough surface is generated in each circulation; cutting atomic positions based on different rough surfaces to obtain a plurality of Si surface roughness models and C surface roughness models, and inputting the Si surface roughness models and the C surface roughness models to LAMMPS; and performing OH deposition on the Si surface roughness models and the C surface roughness models in the LAMMPS, and simulating the surface oxidation process. According to the method, by introducing the random roughness, the rough morphology of the SiC surface is accurately simulated, and the authenticity and practicability of research are remarkably improved.

The invention relates to the technical field of water treatment intelligent control, and discloses a biochar adsorption capacity dynamics simulation and prediction system, which comprises a data acquisition module, an Arrhenius equation is utilized to introduce a temperature correction coefficient to carry out thermodynamic compensation on an adsorption dynamics constant; the flow state recognition module judges a forward adsorption or reverse desorption working condition based on a Langmuir model; the resistance decoupling module is used for calculating a mass transfer Biot number based on a double-membrane theory so as to distinguish diffusion resistance in a liquid membrane and particles, and distinguishing physical blockage and chemical saturation by utilizing a physical blockage index; the lag compensation module introduces a lag correction factor to correct the desorption equilibrium concentration, and calculates the recovery adsorption capacity during the reverse desorption period; and the life prediction module corrects the theoretical residual capacity by using the dynamic utilization rate coefficient and generates an operation and maintenance instruction. According to the invention, through resistance decoupling and lag compensation mechanisms, physical and chemical attenuation mechanisms are effectively distinguished, and accurate prediction of the adsorption penetration time under the dynamic working condition is realized.

The invention discloses a construction and analysis method and a simulation system of a dynamic model of bubbles in a liquid cavity in a viscoelastic tissue, and a numerical simulation system for performing a cavitation effect in high-intensity focused ultrasound therapy based on the model, and the method comprises the following steps: firstly, establishing a modified microbubble dynamic model based on a Keller-Miksis equation; microbubbles are placed in a liquid cavity wrapped by viscoelastic tissue, the constraint relation of the radius of the liquid cavity to the radius of the bubbles is introduced, and the viscoelastic stress-strain relation of the tissue is described by adopting a Voigt model, so that a cavitation kinetic model closer to the actual biological tissue is constructed. Secondly, the sound pressure waveform of the focus area is obtained through HIFU sound field simulation; and finally, taking the simulated sound pressure as a drive input kinetic model, and solving to obtain a microbubble oscillation behavior, tissue internal stress distribution and maximum compression stress. The system comprises a model building module, a sound field simulation module and a dynamics simulation module. According to the method, the cavitation dynamic process in the tissue under the action of the HIFU can be more accurately simulated, and an effective numerical analysis tool is provided for analyzing the tissue damage related to cavitation.

A simulator is provided. The simulator includes a kingpin configured to couple to a fifth-wheel of a vehicle, a vertical actuator attached to the kingpin and configured to vertically actuate the kingpin, a horizontal actuator attached to the vertical actuator and configured to horizontally actuate the kingpin, and a simulation controller communicatively coupled to the vertical actuator and the horizontal actuator. The simulation controller is configured to retrieve predefined scenario data from a memory device and control the vertical actuator and the horizontal actuator based on the predefined scenario data to simulate mechanical effects of a trailer on the vehicle.

This invention discloses a smart construction site management method and system based on the Internet of Things (IoT), relating to the field of smart construction site environmental control technology. The method includes performing vector projection on the point cloud of the material storage area's surface to obtain the tangential wind speed components of the surface points, calculating the voxel center elevation difference of the three-dimensional point cloud, screening wind erosion active areas, uniformly dividing the wind erosion active areas into sub-zones, calculating the horizontal drift distance, predicting the landing center coordinates, and generating a predicted landing circle; calculating the fog cannon coverage circle, determining the spatial intersection of the predicted landing circle and the fog cannon coverage circle, calculating the fog cannon activation time in the control area, and sending the activation time to the fog cannon for execution. This invention improves the dynamic simulation capability of dust particle falling behavior by combining particle size distribution quantification with a settling velocity estimation model, and improves the accuracy of dust fall range prediction by calculating the horizontal drift of dust particles combined with a landing circle prediction model.

A simulator is provided. The simulator includes a kingpin configured to couple to a fifth-wheel of a vehicle, a vertical actuator attached to the kingpin and configured to vertically actuate the kingpin, a horizontal actuator attached to the vertical actuator and configured to horizontally actuate the kingpin, and a simulation controller communicatively coupled to the vertical actuator and the horizontal actuator. The simulation controller is configured to retrieve predefined scenario data from a memory device and control the vertical actuator and the horizontal actuator based on the predefined scenario data to simulate mechanical effects of a trailer on the vehicle.

This invention relates to the field of memory chip packaging technology, and discloses a modular integrated packaging technology for high-density assembly of memory chips. The method includes: acquiring the memory chip to be assembled and packaging components; obtaining geometric data through high-precision scanning; constructing an assembly model; defining assembly constraints for the chip to obtain assembly relationships; searching for optimal paths; constructing and segmenting the assembly space; adjusting the path through collision testing to obtain the target assembly path; querying path parameters to construct assembly equipment parameters; completing parameter configuration through dynamic simulation to obtain the target assembly equipment; sending the chip and components to a workstation to obtain pre-assembled parts; adjusting the orientation deviation to obtain the target assembly parts; and packaging with the target equipment and path to obtain a preliminary packaged chip; performing electrical performance testing; if normal, performing packaging enhancement treatment; conducting non-destructive testing; classifying quality; and then integrating and packaging again to finally obtain the target packaged chip. This invention can improve the quality of high-density assembly of memory chips.

The application provides a coarse-grained molecular dynamics simulation and analysis method for researching microstructure properties of electroplating liquid, the coarse-grained model is used instead of the full atomic model, the molecular details which have less influence on system properties are ignored, a few atomic groups are used as basic units of simulation for modeling and simulation, so that the time required for the evolution of the whole system is reduced, and the time scale of the system simulation is prolonged. The interaction between components is described by a classical physical potential. By fitting and adjusting the interaction force parameters between different components, the method of the application can well approximate and model different component electroplating liquid systems, and reproduce experimental phenomena on the microscale.

The invention discloses a construction method of a large-scale reaction molecule simulation visual full-molecular structure library, and belongs to the technical field of reaction molecule dynamics simulation. The construction method comprises the following steps: (1) correcting excessive bonding; (2) preliminarily identifying a molecular structure; (3) molecular structure optimization; (4) outputting a molecular structure; (5) molecular visualization and property prediction; and (6) constructing a visual molecular library. According to the construction method, macromolecule segmentation processing and data acquisition are realized based on a self-defined atom number threshold value, and acquisition of molecular information such as atom ID, element symbols, three-dimensional coordinates, a two-dimensional structure (2D) and a three-dimensional structure (3D) is realized. According to the method, a large-scale reaction molecular dynamics simulation visual full-molecular structure library can be constructed, relatively accurate prediction of the molecular structure is realized, and the method can be widely applied to basic research in chemistry, materials, biology and related fields.

A magnetic fluid microstructure molecular dynamics simulation method based on a GPU (Graphics Processing Unit) comprises the following steps of: 1, constructing a simulation space, generating magnetic particles, defining boundary conditions, and loading initial data to GPU equipment; 2, copying data to a GPU video memory based on a CUDA architecture, distributing an independent thread for each magnetic particle, and generating a particle index; 3, dividing the simulation space into uniform grids, numbering, associating particles with the grids, searching adjacent grids, screening particles in an interaction range, generating a neighbor list, and storing the neighbor list in a shared memory; 4, calculating resultant force and accelerated speed borne by the particles, updating the motion state of the particles by adopting a leapfrog integral method, monitoring convergence, ending simulation if convergence is carried out, and executing the step 5 if the convergence is not carried out; and 5, circulating the third step to the fourth step until convergence is achieved, and ending simulation. Therefore, when the design is used for processing a large-scale particle system, the simulation efficiency is relatively high.

The present invention provides a method and device for simulating multi-particle beam transport with adaptive weights. The method belongs to the technical field of particle accelerators and specifically comprises the following steps: dividing a macroparticle bunch to be processed to form multiple groups of macroparticles; configuring relative weights for each group of macroparticles according to density distribution characteristics of the macroparticle bunches; sampling each group of macroparticles in combination with the relative weights of each group of macroparticles to obtain corresponding sampling results; determining the weights of each macroparticle in each sampling result in combination with the relative weights of the macroparticles in each sampling result; determining the similarity between a candidate bunch and the macroparticle bunch in different dimensions, the candidate bunch being formed by a collection of sampling results configured with macroparticle weights; determining the candidate bunch as a new macroparticle bunch when the similarity meets beam dynamics simulation conditions; and performing multi-particle beam dynamics simulation using the new macroparticle bunch to replace the macroparticle bunch to describe the evolution of beam transport in the accelerator.

The invention provides a method for designing a ferrite core based on multi-scale analog computation. According to the method, basic parameters of the ferrite material are collected, the electronic structure, the microstructure and the macroscopic magnetic performance of the ferrite material are subjected to analog calculation by combining a time-dependent density functional theory, molecular dynamics simulation and a multi-scale simulation technology of finite element analysis, the structure and components of the ferrite material and the shape structure of a ferrite device are optimized, and the performance of the ferrite device is improved. And the design of high-performance ferrite materials and devices is realized. According to the method, the material design efficiency is improved, the experiment cost is reduced, and the important application value is achieved.

The invention discloses an intelligent design method of a high-strength single-phase body-centered cubic high-entropy alloy based on lattice distortion engineering, which comprises the following steps of: constructing a component space, carrying out molecular dynamics simulation and structure screening, screening out components with a stable single-phase body-centered cubic structure, and carrying out high-strength single-phase body-centered cubic high-entropy alloy design. The strongest peak intensity of an atom radial distribution function is innovatively adopted as a lattice distortion quantitative index, a component-performance associated data set is constructed in combination with molecular dynamics simulation, and a hybrid machine learning model fusing a generative adversarial network and Bayesian optimization is developed. According to the method, alloy components with large lattice distortion can be quickly and accurately screened in a more than trillion-level component space. According to the method, the limitation of a traditional trial and error method is broken through, the screening efficiency is improved in an exponential level, screened components show significant lattice distortion, the obtained alloy keeps a single centered cubic phase structure, the room-temperature yield strength reaches 1,300 MPa, and an efficient and reliable new normal form is provided for high-toughness material design in the fields of aerospace, nuclear energy equipment and the like.

The application provides an over-weight vibration compound dynamics simulation device, which comprises a vehicle body, a sliding mechanism, a supporting beam, a centrifugal mechanism, an up-down vibration mechanism and a radial vibration mechanism; the top of the vehicle body is connected with the centrifugal mechanism, the bottom of the vehicle body is provided with a groove, one end of the supporting beam is arranged in the groove, the other end of the supporting beam is fixed on the ground, the supporting beam is movably connected with the groove through the sliding mechanism, the radial vibration mechanism is installed in the inside of the end of the supporting beam far from the ground, and the up-down vibration mechanism is installed between the groove and the end of the supporting beam, which is provided with the radial vibration mechanism; the application adopts the characteristics of small friction resistance of the magnetic suspension technology, the vehicle body generates different rotating speeds under the driving of the centrifugal mechanism, so that different training requirements are met, the current size of the suspension electromagnet is controlled, and finally the up-down vibration and the radial vibration of the vehicle body are realized, and the complex vibration conditions in the actual situation are more met.

The invention relates to the technical field of tunnel engineering, in particular to a near-field dynamics simulation method and system for tunnel yielding support, and the method comprises the steps: dispersing a lining, a steel bar and a high polymer buffer layer model into space material points, distributing different material attributes for different materials, and generating a space coordinate matrix of the material points; a virtual boundary layer serving as a displacement boundary condition applying object is arranged on the outer wall of the lining; determining neighborhoods of the material points, and forming a neighborhood matrix of all the material points; setting a displacement boundary condition according to the large deformation grade; obtaining a compression constitutive model of the high polymer buffer layer, and calculating a micro-elastic modulus; adopting a self-adaptive dynamic relaxation algorithm to construct a near-field kinetic equation to iteratively solve the bond elongation of the material point; and calculating a global damage coefficient according to a comparison result of the key elongation and the critical elongation. According to the invention, crack initiation and development can be simulated on an engineering scale model, and a protection mechanism of an interlayer high polymer buffer layer for large deformation of soft rock is disclosed.

The invention discloses a simulation method for analyzing microscopic behavior properties of an alcohol-water system in a porous carbon material, which is characterized by comprising the following steps of: 1, constructing and optimizing a model; 2, a porous carbon model characterization step; 3, constructing an ethanol-water system model; 4, an ethanol-water-porous carbon model combination step; 5, a dynamic simulation calculation step; and step 6, result statistics and analysis. The microcosmic influence mechanism of the porous carbon material on the alcohol-water system is analyzed by utilizing computer simulation and quantum chemistry theories, and the provided simulation analysis method can provide theoretical support and mechanism interpretation for subsequent optimization of an alcoholic beverage processing technology.

The present invention discloses a method for obtaining the contact angle of a droplet based on multi-body dissipative particle dynamics simulation, belonging to the field of droplet molecular simulation. The method comprises: establishing an initial model system, model calculation, obtaining the droplet contour coordinates at the three-phase contact line, fitting a circular curve to obtain the contact angle, and obtaining the tilt angle of each substrate and the corresponding static or dynamic contact angle. The present invention achieves the acquisition of the contact angle corresponding to the current substrate tilt angle of the droplet based on the long-distance and long-term migration process of the droplet on the solid substrate. This method improves the problem of low droplet contact angle measurement accuracy in multi-body dissipative particle dynamics due to short simulation time and the influence of gravity.

The invention discloses a calculation method of a correction map, electronic equipment, a storage medium and a program product, and relates to the technical field of molecular dynamics. The method comprises the following steps: performing dynamic simulation on target protein molecules to obtain a target dynamic model; the target dynamic model is composed of a plurality of square blocks; determining a target atom chain formed by connecting a target number of atoms in the target kinetic model; determining a target reference atom in each target atom chain, determining a target block where the target reference atom is located, and executing a correction map calculation task of the target atom chain based on a target calculation component of the target block; and in response to a completion instruction of the calculation task of each target atomic chain, obtaining a calculation result of the correction map of the target protein molecule. According to the scheme, calculation of the correction map of the protein structure can be achieved, and help is provided for ensuring that the force field can more accurately reproduce the potential energy surface derived by quantum and keeping the real protein conformation as time goes on.