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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:
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o
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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:
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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:
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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: