Maple Toolboxes Questions and Posts

These are Posts and Questions associated with the product, Maple Toolboxes

Is their anyway in by which given a molecule I can code to get the hydrogen depleted form of the molecule using Maplesoft quantum chemistry toolbox

After hydrogen depleted get the BondDistances table of that depleted molecule structure



@David Mazziotti 

I just purchased the quantum chemistry package

The plotmolecule is not giving the correct structure of the attached xyz file can you please confirm and help 

I am attaching    as     A.txt
Please rename it .xyz as maple is not allowing to attach a xyz file.

XYZ  file :       A.txt     Rename as xyz

Image file of the molecule which is expected:

Image coming from maple code: 

It can be observed that the bond between yellow (Sulfur ) and carbon missing

Code given below I typed

molecule := ReadXYZ("");

How to read the topological structure of chemical from a SMILES file in Maple 

As I want only the physical structure of the molecule

Like in molecular data it gives the bonds of topology {1,2} like the structure it gives

As SMILES can give 2D structure to me 

Kind help how to do 

If I draw a new molecule in chemdraw and save can we input it in someway and get the 3D coordinates , 2D , and many other details which we can get from the structure.

As I am new and I am planning to buy this toolbox please kind help


exploring this package for a graduate course (to physicists, actually).

When calculating diatomic potential energy curves for Ar-F (using Parametric2RDM, or CC) I am running into trouble,

a discontinuity appears at about R=3 Angstroms.

This happens for many wavefunction sets (cc-pVXZ with X=D,T,Q,5, also augmented set on F)

The problem might be basis set superposition error (BSSE), treated usually by counterpoise, i.e., doing the monomer calculations with the molecular basis, by putting in ghost basis for the other atom at the given distance R.

I couldn't figure out whether, in fact, the package supports some treatment at this level, and/or if it does, how to implement it.

many thanks


Is possible to operate Grid Computing Toolbox together with Maple on one local multicore machine?

If yes, what is the proper instalation/configuration procedure on Windows or Linux?

Playing mini-golf recently, I realized that my protractor can only help me so far since it can't calculate the speed of the swing needed.  I decided a more sophisticated tool was needed and modeled a trick-shot in MapleSim.

To start, I laid out the obstacles, the ball and club, the ground, and some additional visualizations in the MapleSim environment.


When running the simulation, my first result wasn't even close to the hole (similar to when I play in real life!).


The model clearly needed to be optimized. I went to the Optimization app in MapleSim (this can be found under Add Apps or Templates  on the left hand side).


Inside the app I clicked "Load System" then selected the parameters I wanted to optimize.


For this case, I'm optimizing 's' (the speed of the club) and 'theta' (the angle of the club). For the Objective Function I added a Relative Translation Sensor to the model and attached a probe to the Vector Norm of the output.


Inside the app, I switched to the Objective Function section.  Selecting Probes, I added the new probe as the Objective Function by giving it a weight of 1.



Scrolling down to "Execute Parameter Optimization", I checked the "Use Global Optimization Toolbox" checkbox, and clicked Run Parameter Optimization.


Following a run time of 120 seconds, the app returns the graph of the objective function. 


Below the plot, optimal values for the parameters are given. Plugging these back into the parameter block for the simulation we see that the ball does in fact go into the hole. Success!





is it possible to send compiled Maple functions (C function) to the nodes with the Grid toolbox? I can run the non-compiled function on the nodes but when I try to send a compiled version of the same function I get segmentation error. I have run the compiled function just fine in other nonparallel codes, and also with the Threads package. So I was wondering if there is something else you need to do to get it to work? Maybe compile on each node?


Does global optimization toolbox has randomization option it gives same value every time

Does globalsolve from global optimization toolbox thread safe or not

Does Maplesoft provide success percentage of this toolbox on benchmark functions?. I cannot see much options in the global solve command (from maple help page) other than population size etc. 

I would like to know whether a local optimizer is combined with the present global optimization toolbox?. I read that toolbox has differential evolution and surrogate optimization techniques etc. These methods guarantee near-optimal solutions and it is often recommended to use a local optimization technique in conjunction with global optimization techniques. 

first I define some constants (note I may change the constants later based on the context of the application)

p_l := 10^(-15);     
epsilon := 1.09*10^(-10);
p_B := 1.09*10^(-8);

n_A := 10^7;         
k_A := 0;
n_B := 10^8; 
k_B := 0;

then I define a function l(x,y):

l := (x, y) -> x^k_A*(1 - x)^(n_A - k_A)*y^k_B*(1 - y)^(n_B - k_B)

Now I use both with(GlobalOptimization) and with(Optimization) to maximize l(x,y) give some constraints and I get:

GlobalSolve(l(x_1, y_1), x_1 = p_l .. epsilon, y_1 = p_B .. 1, maximize, initialpoint = [x_1 = 0, y_1 = 0]);
  [-0., [x_1 = 1.09000000000000 10^(-10)   , y_1 = 0.633548870211381]]

Maximize(l(x_1, y_1), x_1 = p_l .. epsilon, y_1 = p_B .. 1, initialpoint = [x_1 = 0, y_1 = 0]);
 [0.33621648834727435318,  [x_1 = 1.00000000000000 10^(-15)   , y_1 = 1.0900000000000000000 10^(-8)  ] ]


Clearly the second answer is right and the first is wrong... I am not sure why the ``global optimazation'' is doing worse than the normal and free ``optimazation''.. Am I using the GlobalSolve in a wrong way??

We are currently in the process of updating the support FAQs at We’ve been working on updating the existing content for clarity, and have added several new articles already.


The majority of our FAQs are from questions people ask us in Technical Support at, but we’d also like to like to add content from other sources.

Since we have such a great community here at MaplePrimes, we wanted to reach out and ask if there are any articles or questions that you'd like to see added to our FAQ.


We look forward to hearing your feedback!


I have some trouble using the GlobalOprimization Toolbox (GoT)
When used with some options GoT returns an error message indicating the option is not valid.
For instance options (just a few among some others) "numexperiments", "nugget", "optsearch", "goal", ... are not recognized.

I'm using Maple 2018.0 (I don't know how to recover the number of the GlobalOptimization Toolbox).

Is it an installation problem (GotT has been bought legally) or a problem with this Toolbox ?


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