Input Files and Results for Benchmarking the iMD-VR Framework.

Sets of input files and result for benchmarking the iMD-VR framework presented in the thesis Accelerated Sampling of High Dimensional Molecular Systems by Mike O'Connor. The benchmarks folder contains the input files and results of the benchmarks for testing the scaling of the NarupaXR framework (in 2018). The interactions_test folder contains the input files and results of the benchmarks testing the group interaction potentials and velocity reinitialisation procedures with the knotted protein MJ0366.