Best language for Molecular Dynamics Simulator, to be run in production. (Python+Numpy?) [closed]_问答_开发者

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I need to build a heavy duty molecular dynamics simulator. I am wondering if python+numpy is a good choice. This will be used in production, so I wanted to start with a good language. I am wondering if I should rather start with a functional language like eg.scala. Do we have enough library support for scientific computation in scala? Or any other language/paradigm combination you think is good - and why. If you had actually built something in the past and are talking from experience, please mention it as it will help me with collecting data points.

thanks much!

The high performing MD implementations tend to be decidedly imperative (as opposed to functional) with big arrays of data trumping object-oriented design. I've worked with LAMMPS, and while it has its warts, it does get the job done. A perhaps more appealing option is HOOMD, which has been optimized from the beginning for Nvidia GPUs with CUDA. HOOMD doesn't have all the features of LAMMPS, but the interface seems a bit nicer (it's scriptable from Python) and it's very high performance.

I've actually implemented my own MD code a couple times (Java and Scala) using a high level object oriented design, and have found disappointing performance compared to the popular MD implementations that are heavily tuned and use C++/CUDA. These days, it seems few scientists write their own MD implementations, but it is useful to be able to modify existing ones.

I believe that most highly performant MD codes are written in native languages like Fortran, C or C++. Modern GPU programming techniques are also finding favour more recently.

A language like Python would allow for much more rapid development that native code. The flip side of that is that the performance is typically worse than for compiled native code.

A question for you. Why are you writing your own MD code? There are many many libraries out there. Can't you find one to suit your needs?

Why would you do this? There are many good, freely available, molecular dynamics packages out there you could use: LAMMPS, Gromacs, NAMD, HALMD all come immediately to mind (along with less freely available ones like CHARMM, AMBER, etc.) Modifying any of these to suit your purpose is going to be vastly easier than writing your own, and any of these packages, with thousands of users and dozens of contributors, are going to be better than whatever you'd write yourself.
Python+numpy is going to be fine for prototyping, but it's going to be vastly slower (yes, even with numpy linked against fast libraries) than C/C++/Fortran, which is what all the others use. Unless you're using GPU, in which case all the hard work is done in kernels written in C/C++ anyway.

Another alternative if you want to use Python is to take a look at OpenMM:

https://simtk.org/home/openmm

It's a Molecular Dynamics API that has many of the basic elements that you need (integrators, thermostats, barostats, etc) and supports running on the CPU via OpenCL and GPU via CUDA and OpenCL. It has a python wrapper that I've used before and basically mimics the underlying c-api calls. It's been incorporated into Gromacs, and MDLab, so you have some examples of how to integrate it if you're really dead set on building something from (semi) scratch

However as others have said, I highly recommend taking a look at NAMD, Gromacs, HOOMD, LAMMPS, DL_POLY, etc to see if it fits your needs before you embark on re-inventing the wheel.