GROMACS molecule & liquid database
GROMACS molecule & liquid database
D. Spoel,P. J. V. Maaren,C. Caleman
2012 · DOI: 10.1093/bioinformatics/bts020
187 Citations
TLDR
A web-based database, containing 145 organic molecules, is provided, containing pre-calculated physical properties along with experimental values for the same, which are simulated using two different force fields, OPLS all atom and Generalized Amber Force Field.