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- Registered on: 12/11/2015
- Last connection: 02/11/2019
- 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...
- 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.
- 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...
- 02:25 PM GROMACS Task #2281: Represent data on regularly spaced N-dimensional grids.
- Find related data structures in other tools here:
- 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...
- 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...
- 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...
- 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...
- 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:
- 10:52 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...
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