runmd | Executable markdown files
kandi X-RAY | runmd Summary
kandi X-RAY | runmd Summary
Run code blocks in your markdown and annotate them with the output. Creating README files is a pain, especially when it comes to writing code samples. Code gets out of date, authors get sloppy, details get omitted, etc. RunMD takes the pain out of this process. With RunMD, your readers can trust your code blocks are runnable and that code output will be as-claimed.
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QUESTION
I am trying to write some codes for my research project. I have 3 different arrays which are x
, y
, and z
. These together represent the positions of the atoms that belong to my system. When I start the simulation, the code prints the positions for every atom. I was able to do this with this code for a 6-atom system via this:
ANSWER
Answered 2020-Jul-23 at 23:25You can try the zip
operator
QUESTION
I am trying to run a numerical integration code for my research project. It is a 3-atom system which undergo only Lennard-Jones force. However r_x
variable remains 0 during the process. Unfortunately I couldn't figure out why. This is the output of the code:
ANSWER
Answered 2020-Jul-11 at 04:01There are some details with your code, the main reason that it isn't running is because of this line return np.sum(xAcc), np.sum(yAcc)
, you calculated a matrix of accelerations from the interactions between all the particles where you added the acceleration of one particle and the inverse of that acceleration to the other, since the mass of all particles is the same then the accelerations are the same, then you sum all the elements of the matrix, so all the terms cancel out, and instead of returning the acceleration of each particle you return the sum of the accelerations of ALL the particles, and given that they all have the same mass, is just 0, even if it was not 0 it would have been wrong because you where mixing them all, so all the particles would have the same acceleration and move in the same direction.
- 1
In that same function you have also something that can be improved, you have something like
QUESTION
I am trying to evaluate a numerical integration for my research project. But I couldn't figure out the error that I faced. When I tried the previous code it worked and the related parts of the codes were same.
I could understand that x
and xAcc
don't have the same dimension, but I thought that I corrected it with xPositions[i, :] = x
line.
ANSWER
Answered 2020-Jul-09 at 11:25Based on your code I can't understand why do have to declareglobal xAcc
in this way. You don't seem to use it anywhere outside of the function.
In any case, the line xPositions[i, :] = x
will not help you to change your xAcc
size, because it was declared earlier at xPositions = np.zeros((number_of_steps, 3))
.
I see that xAcc = np.zeros((xPositions.size, xPositions.size), dtype=object)
is declared as a square matrix (3000, 3000), and at this line return np.sum(xAcc, axis=0), np.sum(yAcc, axis=0)
you reduced it at only one axis, so that's why you get xAcc
as a vector of length 3000. Maybe reducing at another axis will help in your case np.sum(xAcc)
, in this way you will get an array of lenth 3.
It would be helpful to see the problem at hand.
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