diff --git a/release.notes.4.1 b/release.notes.4.1 index 3f2a5443af..e342da7ee8 100644 --- a/release.notes.4.1 +++ b/release.notes.4.1 @@ -178,21 +178,30 @@ PSPW: Prepare: - o - o - o + o Default force field changed to AMBER99 + o New potential of mean force options, e.g. including bias correction, + constraint contributions, definitions in terms of centers of geometry, + automatic application of alignment pmf to each equivalent molecules, + automatic application of xy-plane pmf to all equivalent atoms + o Repeat option in PDB export, including inversion, randomization + o Number of database levels increased from 4 to 6 MD: - o - o - o + o Recording to trajectory file of forces, induced dipoles + o History recorded on restart file + o System collapse option + o Additional properties: e.g. radius of gyration, moment of inertia Analysis: - o - o - o + o Analysis options for groups of atoms: bond, angle, torsion + o Automatic rotation option for POV trajectory files + +QM/MM: + + o New link atom treatment + o New options for Bq treatment link atom neighbor atoms Integral changes: