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- 12:37 AM GROMACS Task #2976: Basic math for Multidimensional arrays
- It's not clear to me whether these should be free functions or operator overloads.
- 12:37 AM GROMACS Task #2976 (New): Basic math for Multidimensional arrays
- To use BasicMatrix3x3 as a drop in for the c-style tensor, we need to support the addition, subtraction, and several ...
- 09:32 PM GROMACS Bug #2962: Segmentation fault, core dumped error
- I looked into it, it looks like we're running out of memory. Your trr file box size is ~1000 nm, so I think something...
- 09:17 PM GROMACS Bug #2903: gmx wham doesn't compute profile with pull=angle-axis
- Here's a simplified system, with a sample command run.
- 09:07 PM GROMACS Feature #1975 (Closed): grompp should warn if .mdp define does nothing
- 06:32 PM GROMACS Bug #2903 (Closed): gmx wham doesn't compute profile with pull=angle-axis
- Given correct tprs and pull files on a set of umbrella windows maintained using angle-axis, the histogram is computed...
- 02:58 PM GROMACS Task #2898: Naming common variables
- One suggestion - I'd naively interpret computeVirial and compte_dHdLambda as a verb, so that seems to me more like a ...
- 05:59 PM GROMACS Revision 20e2a461: Use more vector in selection index groups structs
- Removed unused functions
- 12:35 AM GROMACS Feature #2860: Option for outputting min/max coordinates in gmx traj
For the functionality you describe, it's pretty easy to just e.g. calculate the z coordinate of the protein of...
- 07:47 PM GROMACS Feature #868: Implement parallelization support to analysis framework
- Kevin Boyd wrote:
> OK in that case it's probably easier to go with your first suggestion. So for each thread, I'll ...
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