David van der Spoel





02:41 PM GROMACS Revision e77009f0: Merge branch 'alexandria' of ssh:// into alexandria
Change-Id: I1adc8a7bb7e5868315d15322678c8e24caffd0c7
02:39 PM GROMACS Revision 125c7335: Worked on reproducability problem in tune_eem.
Due to a number of factors, like round-off writing to poldata,
and not-quite predictable shell minimization the resul...


08:59 PM GROMACS Revision e5de871a: Fixed bug in molselect.cpp
Change-Id: I319b081514f7c61a1013638ccddb4d24af0a9b94
06:41 PM GROMACS Revision 4263e17d: Merge branch 'alexandria' of ssh:// into alexandria
Change-Id: Ie05887028b0f19ddac509b23659d4cc02065c103
06:40 PM GROMACS Revision ee5ed61e: Implemented writing one convergence graph per parameter type.
To make the output from e.g.tune_eem easier to interpret,
convergence plots are gathered into one file per parameter
01:03 PM GROMACS Revision 1b2e5d54: Merge branch 'alexandria' of ssh:// into alexandria
Change-Id: I0fd0d107f6dce416dc0e5192508d027d039e7043
01:01 PM GROMACS Revision 1bdc5e29: Made MyMol inherit MolProp class.
In order to make the code somewhat simpler the MyMol class now
inherits the MolProp class rather than having it as a ...
09:14 AM GROMACS Revision 125efcbb: Fixed printf format
Change-Id: Ib667354b71f3507f99ceea559dddf716a76ac1c9


10:24 PM GROMACS Revision a358a344: Fixed tune_eem in conjunction with optimizing polarizability.
Fixed a number of issues and did some cleaning up during
debugging. Some print statements are left but disabled for n...


05:42 PM GROMACS Revision 6e95feb1: Made some variables private
Change-Id: I7942d643ebc6acdc394f7ed90269e37e3e11b2a0

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