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================= | ||
CHANGES for MDPOW | ||
================= | ||
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Add summary of changes for each release. Use ISO dates. Reference | ||
GitHub issues numbers and PR numbers. | ||
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2016-06-29 0.6.0 | ||
orbeckst, ianmkenney | ||
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Code and development are now public on GitHub https://github.com/Becksteinlab/MDPOW | ||
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* supported solvents: water, octanol, cyclohexane (new) (#11, #16) | ||
* supported water models: TIP4P, and new: TIP3P, TIP5P, SPC, SPC/E (#38) | ||
* FEP simulations are now done in NPT (Parrinello-Rahman barostat) | ||
instead of NVT (#28) | ||
* can run with Gromacs BAR and/or TI | ||
* input file format was changed from ini to YAML (#1, #5, #6) | ||
* additional configuration options in the runinput.yml file (#30, #38) | ||
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2011-09-06 0.5.1 | ||
orbeckst | ||
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Bug fixes and the mdpow-rebuild-simulation script to fix-up the state | ||
files. For details see the git log commit messages. | ||
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2011-08-25 0.5.0 | ||
orbeckst, iorga | ||
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Fully working version with all scripts in place. Was used for the SAMPL3 | ||
challenge. For details see the git log commit messages. | ||
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For earlier releases see the commit messages. |
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