GROMACS development

01/25/2019

12:34 PM GROMACS Feature #2840 (New): Test that functionality does not compile that is not supposed to.

Classes/templates yield essential compiler errors to prevent misuse.
However testing that code changes do not unin...

01/16/2019

10:47 AM GROMACS Task #2835 (New): Matrix class constraint to upper or lower triangle

To express assumptions about matrices during compile time, a type shall reflect the matrix properties.
This matrix...

10:41 AM GROMACS Task #2834 (New): C++ matrix classes

Similar to RVec, we want a C++ matrix class to replace C-style matrices.
General requirements are
* member acce...

10/31/2018

02:25 PM GROMACS Task #2281: Represent data on regularly spaced N-dimensional grids.

Find related data structures in other tools here:
https://docs.scipy.org/doc/numpy-1.15.0/reference/c-api.types-and-...

10/24/2018

07:00 PM GROMACS Task #2281: Represent data on regularly spaced N-dimensional grids.

I figure there are two different questions to address:
1. How do represent multidimensional arrays, optimally with...

10/09/2018

04:51 PM GROMACS Task #2658: Secondary structure assignment via DSSP as native gromacs code

Mark Abraham wrote:
> Yes, Christian has a draft of an import of xssp. If you're interested to collaborate, I'm sure...

10/01/2018

09:54 AM GROMACS Task #2658 (New): Secondary structure assignment via DSSP as native gromacs code

The GROMACS do_dssp analysis tool enables secondary structure analysis over a trajectory.
The tool, however depend...

07/27/2018

12:14 PM GROMACS Task #2590 (New): Essential Dynamics as module providing forces

Essential dynamics, along with the pull-code, is a prominent place, where external forces are applied to an MD simula...

10/30/2017

01:33 PM GROMACS Task #2281: Represent data on regularly spaced N-dimensional grids.

For proposals for the C++ standard where the grid is a non-owning special case of an arrayRef (mdspan) see here:
...

10/25/2017

10:52 AM GROMACS Feature #2282: Density map toolset

Current functionality summary:
* The module that does on-the-fly fitting to density maps is implemented using the co...