I am new to OpenMM and I would appreciate some guidance on the following matter:
Currently I am not interested in running molecular dynamics simulations, for starters I would just like to compute what are the forces or free energies between individual pairs of atoms using OpenMMs AMBER force field for example. Essentially I would like to end up with a heat map which represents forces between atom pairs something like this:
Where numbers represent strength of the force or value of free energy.
I have trouble finding out how to access such lower level functionality of OpenMM where I could write a custom script that calculates only desired forces provided the 3D coordinates of atoms and their types. In their tutorials I have just found how to run fully fledged simulations by providing force field data and PDB files of molecular systems.
Preferably I would like to achieve this with python.
Any concrete example or guidance is much appreciated.
I have found an answer in the Openmm's issue tracker on GitHub.
In short: There is no API to achieve exactly that in OpenMM as what I am trying to do is not well defined from purely physical/chemical perspective. My best bet is to compute something that looks like an energy based only on pairwise inter-atom distances which can be quarried from an openmm state like this (as suggested in the discussion referenced above):
state = simulation.context.getState(getPositions=True)
positions = state.getPositions(asNumpy=True).value_in_unit(nanometer)
Related
I am still getting used to PVLIB and figuring out how to use the methods associated with it. I'd like to be able to model the growth of localised hotspots in a PV module due to current mismatch that results from partial shading.
I'd be surprised if I was the first person to do this, so I'm wondering what other solutions exist to do this in a straightforward way from PVLIB.
You can use the single-diode model functions from pvlib to build up the electrical simulation for this scenario, and thereby determine how much electrical power the affected cell absorbs.
There isn't a thermal model in pvlib to tell you how hot it would get, but as a first approximation you could adapt one of the existing module/cell temperature functions quite easily. There is a local variable called heat_input to which you can add the electrical power.
Use PVMismatch. It doesn't do self heating, but it will calculate mismatch for arbitrary cell patterns and string layouts with arbitrary irradiance, temperature and cell properties. Once calculated you can iterate temperature to find equilibrium
I am working on Python 2.7. I want to create nomograms based on the data of various variables in order to predict one variable. I am looking into and have installed PyNomo package.
However, the from the documentation here and here and the examples, it seems that nomograms can only be made when you have equation(s) relating these variables, and not from the data. For example, examples here show how to use equations to create nomograms. What I want, is to create a nomogram from the data and use that to predict things. How do I do that? In other words, how do I make the nomograph take data as input and not the function as input? Is it even possible?
Any input would be helpful. If PyNomo cannot do it, please suggest some other package (in any language). For example, I am trying function nomogram from package rms in R, but not having luck with figuring out how to properly use it. I have asked a separate question for that here.
The term "nomogram" has become somewhat confused of late as it now refers to two entirely different things.
A classic nomogram performs a full calculation - you mark two scales, draw a straight line across the marks and read your answer from a third scale. This is the type of nomogram that pynomo produces, and as you correctly say, you need a formula. As mentioned above, producing nomograms like this is definitely a two-step process.
The other use of the term (very popular, recently) is to refer to regression nomograms. These are graphical depictions of regression models (usually logistic regression models). For these, a group of parallel predictor variables are depicted with a common scale on the bottom; for each predictor you read the 'score' from the scale and add these up. These types of nomograms have become very popular in the last few years, and thats what the RMS package will draft. I haven't used this but my understanding is that it works directly from the data.
Hope this is of some use! :-)
I have a text file with about 8.5 million data points in the form:
Company 87178481
Company 893489
Company 2345788
[...]
I want to use Python to create a connection graph to see what the network between companies looks like. From the above sample, two companies would share an edge if the value in the second column is the same (clarification from/for Hooked).
I've been using the NetworkX package and have been able to generate a network for a few thousand points, but it's not making it through the full 8.5 million-node text file. I ran it and left for about 15 hours, and when I came back, the cursor in the shell was still blinking, but there was no output graph.
Is it safe to assume that it was still running? Is there a better/faster/easier approach to graph millions of points?
If you have 1000K points of data, you'll need some way of looking at the broad picture. Depending on what you are looking for exactly, if you can assign a "distance" between companies (say number of connections apart) you can visualize relationships (or clustering) via a Dendrogram.
Scipy does clustering:
http://docs.scipy.org/doc/scipy/reference/cluster.hierarchy.html#module-scipy.cluster.hierarchy
and has a function to turn them into dendrograms for visualization:
http://docs.scipy.org/doc/scipy/reference/generated/scipy.cluster.hierarchy.dendrogram.html#scipy.cluster.hierarchy.dendrogram
An example for a shortest path distance function via networkx:
http://networkx.lanl.gov/reference/generated/networkx.algorithms.shortest_paths.generic.shortest_path.html#networkx.algorithms.shortest_paths.generic.shortest_path
Ultimately you'll have to decide how you want to weight the distance between two companies (vertices) in your graph.
You have too many datapoints and if you did visualize the network it won't make any sense. You need to have ways to 1)reduce the number of companies by removing those that are less important/less connected 2)summarize the graph somehow and then visualize.
to reduce the size of data it might be better to create the network independently (using your own code to create an edgelist of companies). This way you can reduce the size of your graph (by removing singletons for example, which may be many).
For summarization I recommend running a clustering or a community detection algorithm. This can be done very fast even for very large networks. Use the "fastgreedy" method in the igraph package: http://igraph.sourceforge.net/doc/R/fastgreedy.community.html
(there is a faster algorithm available online as well, this is by Blondel et al: http://perso.uclouvain.be/vincent.blondel/publications/08BG.pdf I know their code is available online somewhere)
I am searching for a python package that I can use to simulate molecular dynamics in non-equilibrium situations. I need a setup that can handle a fairly large number of molecules in a primarily kinetic theory manner, and that can handle having solid surfaces present. With regards to the surfaces, I would need to be able to create arbitrary shapes and monitor pressure and other variables resulting from the molecular action. Alternatively, I could add the surface parts myself if I had molecules that could handle it.
Does anyone know of any packages that might be suitable?
Have you considered SimPy? SimPy is a rather generic Discrete Event Simulation package, but could feasibly meet your needs.
Better yet the Molecular Modelling ToolKit (MMTK) seems more specialized...
I have used neither, but this sounds like fun. Python, as a language, seems to be in privileged position for use in simulation software, whereby people can script the specific details of their model while relying on the framework for all the common logic, such as scheduling, visualization, monitoring etc. The unknown is how well such toolkits scale when fed with agent counts commensurate with biology models (BTW, how "big" is that?)
Lampps and gromacs are two well known molecular dynamics codes. These codes both have some python based wrapper stuff, but I am not sure how much functionality the wrappers expose. They may not give you enough control over the simulation.
Google for "GromacsWrapper" or google for "lammps" and "pizza.py"
Digital material and ASE are two molecular dynamics codes that expose a lot of functionality, but last time I looked, they were both fairly specialized. They may not allow you to use the force potentials that you want
Google for "digital material" and "cornell" or google for "ase" and dtu
Note to MJV: Normal MD-codes take one time step at a time, and they move all particles in each time step. Most of the time is spend calculating the total force on each atom. This involves iterating over a list of pairs of neighboring atoms. I think the best idea is to do the force calculation and a few more basics in c++ or fortran and then wrap that functionality in python. (But it could be fun to see how far one can get by using numpy matrices)
The following programs can be used to run MD symulations:
Gromacs
AMBER
charmm
OpenMM
many others...
The following Python packages are useful for preparing and analysing MD trajectories:
MDtraj and the OMNIA ecosystem
MDAnalysis
ProDy
MMTK
Another generic simulations framework is my own GarlicSim. You can try that. I could help you get a simpack up if you're serious about it.
I don't know if that programs does all the features you need but there is avogadro in the kde programs, i think it is extendable and since it is open source you could do anything with it. http://www.kde-apps.org/content/show.php/Avogadro?content=59521
It is really advanced and programmed by a friend of mine
I second MMTK, but take a look at VMD, which is the best MD software I'm aware of, and is Python-scriptable (in addition to Tk). See this for examples and tutorials.
I recommend to use molecular dynamics software to run MD simulations like Gromacs. This software is highly optimized for that particular purpose. You can also run on GPU's and you will be able to run larger systems in less time.
Afterwards, you run only the analysis with python packages using the generated trajectories.
mdtraj
pmx
I want to create a graph using networkx which has positive or negative degree correlation.
Like a graph for a social network or citations in academic papers etc.
Can you suggest some function for this?
If you are talking about producing a visual graph (diagram) you could look at using matplotlib to generate them. I'm not sure if there is going to be a single function that will do what you want (not enough detail) but its a comprehensive library used in many projects to achieve complex graphing related tasks.