diff --git a/release.notes.4.5 b/release.notes.4.5 index acf7babd20..b0a3f55ac9 100644 --- a/release.notes.4.5 +++ b/release.notes.4.5 @@ -150,8 +150,26 @@ PSPW: MD: + o AMBER99: Standard parameters only as default force field + o PME: Shifted grid approach to reduce cost of communication + o PMF: Optional global scaling PMF force constant + o Reporting of PMF energies + o Specification biasing PMF for application of bias correction + o Separate data files for each window + o MD: Segment size used in determining pair lists + o Optional recording average properties + o Import of trajectories to re-evaluate forces and potential energies + o Use of lambda-scaling in regular MD run + o Special anisotropic pressure scaling options for membrane simulations + o Expanded timing analysis data + o Optional inclusion energies between fized atoms + o TI: Separately reported mass-contributions to free energy differences - o ... +QM/MM: + o Optional ESP fitting during QM/MM simulations + o Charge of QM region specified in input + o QM region with multiple basis set levels + o Link atom approach using Integrals: o Performance improvements in Texas integrals (especially for 2nd