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got MD mods from 4.5 branch (alas)

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Edoardo Apra 2003-04-24 22:34:20 +00:00
parent cee841e7f1
commit 4c24c3fcf2
1 changed files with 19 additions and 1 deletions
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20
release.notes.4.5
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@ -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