GROMACS development

Today

02:41 PM GROMACS Revision e77009f0: Merge branch 'alexandria' of ssh://gerrit.gromacs.org:29418/gromacs 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...

01/26/2020

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://gerrit.gromacs.org:29418/gromacs 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://gerrit.gromacs.org:29418/gromacs 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

01/25/2020

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...

01/18/2020

05:42 PM GROMACS Revision 6e95feb1: Made some variables private

Change-Id: I7942d643ebc6acdc394f7ed90269e37e3e11b2a0