This dataset contains a deca-alanine trajectory analysed in paper "Local and Global Perspectives on Diffusion Maps in the Analysis of Molecular Systems" by Trstanova et.al. 2019. The trajectory was obtained using an implementation of the Infinite Switch Simulated Tempering method (Martinsson et. al 2018) within the MIST library with GROMACS.
Martinsson, Anton; Trstanova, Zofia. (2019). ISST Deca-Alanine, [dataset]. University of Edinburgh. School of Mathematics. https://doi.org/10.7488/ds/2491.
|Date made available||29 Jan 2019|