SimpleMDExercise

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For the most MD integrators are based on finite difference schemes, there are no special difficulties in implementing skeletal prototype code. But, if we step further into details for implementing such and such considerations, myriads of impediments to progress do request expatiations. So, I will propose stepwise exercises for a simple MD coding, based on my own reflection. Simple MD Exercises are just limited to the system with no charges, because I have not had a chance to take a course on electromagnetism :-) But, Ewald summation will be shortly reviewed in SimpleMDExerciseIV, if possible. In the following series of Advanced MD Exercises, simulation techniques for rare events, generalized ensemble simulation, quantum dynamics (including PIMD & CMD), and DPD will be taken into consideration, if my ability permits. All the contents is copy-lefted, but please let me know if you are interested in. Any kind of comments are welcomed, and you can get in touch with me through mailto:sondon@snu.ac.kr :-)

Prerequisites may include elementary knowledge on at least one programming language among C/C++, Fortran, Python, etc. ; daily jargons of simulation society ; some knowledges on elementary dynamics. But I am also not so acquainted with all of these :-) For references, please refer to 계산화학참고문헌.

SimpleMDExerciseI

SimpleMDExerciseII

SimpleMDExerciseIII

SimpleMDExerciseIV

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