LigParGen now writes AMBER files.
LigParGen’s OPLS-AA parameters now come for AMBER too: a prmtop topology, its coordinates and a short minimization input, alongside the files for GROMACS, OpenMM, CHARMM/NAMD, LAMMPS and the other programs. The 2017 LigParGen paper planned AMBER output for its next update; it is here now.
The prmtop carries OPLS’s own rules — the geometric mixing of Lennard-Jones parameters, written out pair by pair, and 1-4 interactions at half strength — so AMBER’s programs, OpenMM and ACEMD read it exactly. It was checked with AMBER’s own sander against GROMACS and OpenMM on 16 molecules, from amides and ions to a 137-atom chain: the energies agree term by term within a few thousandths of a kcal/mol.
Fifty years of service, celebrated in Rome.
Decoding Chemical Reactions: Celebrating Bill Jorgensen’s Half-Century of Service brought colleagues, collaborators and former students to the Temple University Rome Campus on 26–27 September 2025 — two days of talks spanning the field his work helped create.
ACS Arthur C. Cope Award
Congratulations to Professor Jorgensen on being awarded the 2024 ACS Arthur C. Cope Award!
“To recognize outstanding achievement in the field of organic chemistry, the significance of which has become apparent within the five years preceding the year in which the award will be presented.”
Read the announcement from the American Chemical Society and from Yale News.
