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Updated release notes: MD, Prepare, Analysis, QM/MM

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Tjerk Straatsma 2002-03-05 00:43:22 +00:00
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release.notes.4.1
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@ -178,21 +178,30 @@ PSPW:
Prepare: Prepare:
o o Default force field changed to AMBER99
o o New potential of mean force options, e.g. including bias correction,
o 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: MD:
o o Recording to trajectory file of forces, induced dipoles
o o History recorded on restart file
o o System collapse option
o Additional properties: e.g. radius of gyration, moment of inertia
Analysis: Analysis:
o o Analysis options for groups of atoms: bond, angle, torsion
o o Automatic rotation option for POV trajectory files
o
QM/MM:
o New link atom treatment
o New options for Bq treatment link atom neighbor atoms
Integral changes: Integral changes: