Sunday, July 24, 2016

Internship Week 3

I read about constraint methods in constant temperature molecular dynamics for advanced computer simulation techniques. An enumerated method to fix the kinetic temperature is to rescale the velocities at each timestep to  the square root of the current kinetic temperature divided by the desired thermodynamic temperature. This rescaling solves the set of equations of motion. It is common for configurational properties to be determined in a simulation while the precise kinetic properties are added in later.
I have been working on converting the NVE code (where energy is constant) to an NVT code (where temperature is constant). I have many references such as a C++ coding book, a psuedo code, and an NVT code written in Fortran. I expect to have it done by tomorrow so that I am able to run the program successfully in a Yale cluster.

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