In recent years, computational methods have become an essential element of studies focusing on the self-assembly process. Although they provide unique insights, they face challenges, from which two ar
GROMOS 53A6 based atomistic force field for the conjugated polymer P3HT, the fullerene derivative PCBM and chlorobenzene.The provided files are in GROMACS format (see GROMACS manual and tutorial in ca
Can be used to run MD with the NeuralForceField repository. Units for the dataset are: kcal/mol for energy, kcal/mol-Å for forces, Å for units of length.
In each row the following information is reported: protonation pattern (first column); energy difference with respect to the most stable protomer ( in kJ/mol); (intrinsic) internal energy variation ()
