Plumed files for the repository nest
ConstrainedMD.zip: Files for constrained MD simulations contributed to the PLUMED-NEST: https://www.plumed-nest.org/ As used in publication: "Predicting solvent effects on the structure of porous organic molecules", Chem. Commun. 2015, 15, 15542 V. Santolini, G. A. Tribello and K. E. Jelfs, https://pubs.rsc.org/en/content/articlelanding/2015/cc/c5cc05344g#!divAbstract 10.1039/C5CC05344G
diffusion_xylene_plumed_input.tar: Files for metadynamics simulations of guest sorbates in a porous organic cage, contributed to the PLUMED-NEST: https://www.plumed-nest.org/ As used in publication: "A Computational Evaluation of the Diffusion Mechanisms for C8 Aromatics in Porous Organic Cages", J. Phys. Chem. C 2019, DOI: 10.1021/acs.jpcc.9b05953 E. Jackson, M. Miklitz, Q. Song, G. A. Tribello and K. E. Jelfs, https://pubs.acs.org/doi/10.1021/acs.jpcc.9b05953 10.1021/acs.jpcc.9b05953