Best language for Molecular Dynamics Simulator, to be run in production. (Python+Numpy?)
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?
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!