Release 1.6.0

GROMOS 11 version 1.6.0 (November 2023)

New functionalities:

• Support for virtual atoms with nonbonded interactions.
• Shifted reaction-field [1].
• Buffer region Neural Network [2].
• Combined TI with (A-)EDS [3].
• Selective Gaussian accelerated MD [4].

References:

1. A. Kubincová, S. Riniker, P.H. Hünenberger, Reaction-field electrostatics in molecular dynamics simulations: development of a conservative scheme compatible with an atomic cutoff, Phys. Chem. Chem. Phys. 22 (2020) 26419-26437, doi: 10.1039/d0cp03835k
2. B. Lier, P. Poliak, P. Marquetand, J. Westermayr, C. Oostenbrink, BuRNN: Buffer Region Neural Network Approach for Polarizable-Embedding Neural Network/Molecular Mechanics Simulations, J. Phys. Chem. Lett 13 (2022) 3812−3818, doi: 10.1021/acs.jpclett.2c00654
3. O. Gracia Carmona, M. Gillhofer, L. Tomasiak, A. de Ruiter, C. Oostenbrink, Accelerated enveloping distribution sampling to probe the presence of water molecules, J. Chem. Theory Comput. 19 (2023) 3379–3390, doi: 10.1021/acs.jctc.3c00109
4. O. Gracia Carmona and C. Oostenbrink, Flexible Gaussian accelerated molecular dynamics to enhance biological sampling, J. Chem. Theory Comput. 19 (2023) 6521–6531, doi: 10.1021/acs.jctc.3c00619