gmxapi: A GROMACS-native Python interface for molecular dynamics with ensemble and plugin support - Irrgang, M. Eric; Davis, Caroline; Kasson, Peter M. (PLoS computational biology, 2022)
Keywords: Algorithms; Analysis; Arrays; Biology and Life Sciences; C plus plus; Computer and Information Sciences; Computer interfaces; Design; Engineering and Technology; Engines; Flow simulation; Interfaces; Libraries; Line interfaces; Logic; Medicine and Health Sciences; Methods; Molecular dynamics; Molecular Dynamics Simulation; Packaging; Physical Sciences; Python; Research and Analysis Methods; Simulation; Social Sciences; Software; United States; Sweden