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Stationary dynamics in DNA: a nonlinear Klein-Gordon approach

11 Replies
Posted 10 months ago

Just out of curiosity, do we need some kind of precision control on numerical computation because I see the x[n] values are very close to zero (e.g., between 2.0x10^-18 and -1.5x10^-18)?

POSTED BY: Sangdon Lee

In numerical computations, especially when dealing with differential equations and their solutions, precision control is important to ensure the accuracy and stability of the results. When you observe that the computed values are very close to zero, like in the range of 2.0x10^-18 and -1.5x10^-18) it might indicate that the solutions are essentially zero within the numerical precision of the computation.

Yes, they are effectively zero. Which means the solution is trivial. To check this, change the parameters to exact values and rerun like so.

(*Solve the system with an initial guess for each variable*)
initialGuess = 
  Table[{x[n], 1/100}, {n, 1, 
    numBases}]; (*or any small value close to expected solutions*)

solution = 
  FindRoot[fullSystem, initialGuess, AccuracyGoal -> 8, 
   PrecisionGoal -> 30, WorkingPrecision -> 50];

You'll get a nontrivial solution if you set boundary values to unity.

POSTED BY: Daniel Lichtblau
initialGuess = 
  Table[{x[n], 5}, {n, 1, 
    numBases}]; (*or any small value close to expected solutions*)

also with this, I got nontrivial solutions

What are the exact values for those parameters? I used the following values but I did not receive realistic results

omegaD = 1.0*10^9; (* Frequency in Hz *)
kappa = 1.0*10^-20; (* Stiffness in N m^2 *)
beta = 0.1; (* Nonlinearity coefficient *)
numBases = 100;  (*Number of base pairs,representing a segment of DNA*)
kappa = 1/
   10;    (*Elasticity constant,chosen to reflect the \
stiffness;arbitrary unit*)
omegaD = 
  2/10;   (*Frequency term,speculative and low to reflect slow \
dynamics*)
beta = 5/
   100;    (*Nonlinearity coefficient small to introduce mild \
nonlinearity*)
POSTED BY: Daniel Lichtblau

Based on your suggestions, I have created the following notebook. I hope I have correctly understood and implemented your recommendations.

I think this now makes much more sense. This probably should be incorporated in the original top post, not only in the comment. Thanks for looking into this.

POSTED BY: Sam Carrettie

@Athanasios, I think what @Sangdon is asking: why your solutions values are so small? I am wondering the same thing. Parameters of your equations are many many times larger and in such cases magnitudes of solutions expected to be of the same order if they are not divergent. Is there any explanations why your solutions have such values -- order of magnitudes less than equations -- maybe even pushing machine numeric precision?

POSTED BY: Sam Carrettie

The small solution values observed in the given system, which models a DNA segment using a discretized Klein-Gordon equation, can be attributed to the interplay of various factors inherent to the physical and mathematical setup. The elasticity constant (kappa) set at 0.1 indicates a stiff system, leading to inherently small displacements in a stable configuration. Additionally, the small nonlinearity coefficient (beta) and frequency term (omegaD) contribute to the system's tendency towards smaller oscillations, reflecting the slow and mild nonlinear dynamics of the segment. The boundary conditions, fixing the ends of the segment, further constrain the amplitude of the solutions, ensuring that displacements remain minimal throughout. The choice of initial guess values near zero for the numerical solution process with FindRoot also influences the magnitude of the resulting solutions, aligning them closely with the initial estimates. Moreover, the physical parameters' scaling, chosen to represent specific properties of the DNA, naturally leads to small numerical values in the solutions, which are consistent with the expected physical behavior at the molecular or atomic level. Thus, rather than being a consequence of numerical precision issues, these small values accurately reflect the system's physical and mathematical characteristics.

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