All Questions
25
questions
3
votes
1
answer
159
views
Are there plans to support multiple molecules in the Molecule function?
I am playing around with Molecule to run simple optimization on several water molecules in a single frame. The Molecule function only seems to create coordinates for a single molecule to use in
...
- 739
6
votes
1
answer
152
views
Graph Convolution Network, molecule activity
I am trying to translate an example code for graph convolution network from Deep Learning for Physical Scientists: Accelerating Research with Machine Learning.
Edward O. Pyzer-Knapp et. al. They have ...
- 739
1
vote
0
answers
140
views
Gaussian 16 fchk and log file import in mathematica
I am working with Gaussian log files and fchk files imported into Mathematica and I noticed a few things.
The ExampleData in documentation for these files use Gaussian 03 output files, while the ...
- 739
0
votes
0
answers
113
views
Gay-Berne potential in Mathematica
Cross-posting from Physics SE.
I am trying to make a plot of the Gay-Berne potential using Mathematica. I am following this paper and I am trying to recreate Fig. 2. This is figure 2:
To save time, ...
- 101
2
votes
2
answers
419
views
Finding Temperature as function of pressure and entropy in Mathematica
While Mathematica's ThermodynamicData[] is very useful, is there a method in Mathematica to find Temperature as a function of Pressure and Entropy? ...
- 111
1
vote
1
answer
113
views
List Contour plot
My data for List Contour plot ranges from -30 to 2500. The contour plot i am getting fails to distinguish the highest or the lowest ranges. How can i make it plot all the values with a colour?
This is ...
0
votes
0
answers
143
views
2d list contour plot
I have plotted a ListContour plot with a large set of data i have and most of the points do not seem to have a distinguised colour, i.e, the color function needs to be re-scaled for my data. How can i ...
0
votes
2
answers
559
views
Contour plot a 2d array
I have the calculated data for an interaction potential. My variables are distances (48 values) and angles(15 values) and my energy data is a 2d matrix of 48 x 15 values. How do i plot the energy as a ...
2
votes
1
answer
197
views
How do I make a general solver for a system of equations (e.g. thermodynamic processes) with different inputs and outputs?
Background
Let's say I have a system of equations (e.g. thermodynamics equations), where the "knowns" and "unknowns" are subject to change, and the system of equations can also ...
- 553
2
votes
0
answers
49
views
OscillatorStrength[Helium] and OscillatorStrength[Rubidium] do not return results
I am new to working with the Resonance Absorption Lines Pacgage
<< ResonanceAbsorptionLines`
and trying to write code using the OscillatorStrength command. ...
- 161
1
vote
0
answers
37
views
Fitting Experimental Data To SRK-Type Equation of State. Minimization
I'm trying to find parameters to fit an EoS to saturation pressures to different temperatures.
My experimental data are like this
...
5
votes
2
answers
117
views
Possible error in IsotopeData
I found 2 isotopes in Wolfram database which are marked as unstable, but their lifetime is indicated as infinite (germanium-76 and selenium-82). The following chunck of code illustrates the issue:
<...
- 789
0
votes
0
answers
173
views
How to plot and simulate reaction networks in Mathematica?
I am trying to simulate reaction networks like it's done in the Simulation methods
in this paper. They used Xcellerator, so I after installing on Mathmatica 11.2 and trying to run their Belousov-...
- 599
6
votes
1
answer
746
views
Maxwell construction problem with FindRoot
A Maxwell construction is just an integral of area and then solving for a root to find vapor pressure.
This must be exactly the same value as where the Gibbs energy plot crosses at a point. I found ...
- 1,081
10
votes
3
answers
990
views
DFT for Helium atom
I'm trying to solve this problem
I'm not a Mathematica expert, but my program works perfect when
vhartree={0,0,..,0}
This is the program I wrote:
...
- 141