Q Version 5.8

Proposed Date

July 27, 2015

Documentation

• Update the Handbook - Mauricio, Paul, Alexandre.

Code cleanliness

• 2 spaces instead of tabs

GitHub Repository

• Merge Q_Serial by Irek into Devel
• Merge The Makefile - Fix by Beat into Devel
• Merge and remove useless/unorganized Stale Branches: alex_devel, paul_local, beat_devel,

Code Fixes

• Q tools must not be compiled with optimization flags (Responsible: Beat)
• Precision Issue (Responsible: Irek in coordination with Beat and Paul): Non-parallel Q must produce for 50000 steps the exact same results, with any compiler (ifort, gcc, (pgi)).
• Version + Versioning Information must be contained in the code. (Irek and Beat)

Tests

• Add Mihas DHFR tests and CHARMM, GROMACS, AMBER available numbers.
• Add Mauricio's n-butane test. (Responsible: Mauricio)
• Functionality tests into one folder. (Responsible: Paul)

Qtutorials

• FEP Tutorial update. (Chris and Mauricio)

See also

https://github.com/qusers/qsource/wiki/Development:-Release-schedule