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Christian Blau

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Today

11:04 AM GROMACS Feature #3283: Support for the string method with swarms of trajectories in GROMACS
Just contacted the colvars authores again on what they need within gromacs and pointed to this redmine.
Created ht...
11:04 AM GROMACS Task #3357 (New): Make sure "colvars" interoperates stably and smoothly with gromacs
The Collective Variables Interface (Colvars) provides a huge number of algorithms that are based on collective variab...

01/23/2020

01:16 PM GROMACS Task #3287: Deprecate make_ndx, use select instead
There is a defselection.dat in share/top that defines default selections for the gmx select tool; It's used nowhere i...
12:00 PM GROMACS Task #3353 (New): Document gmx densmap output
#request
The output format of the gmx densmap tool is only clear after looking at the code....

01/20/2020

02:31 PM GROMACS Task #3306 (New): Document gmx dos tool more clearly
#request
Users on the mailing list stumble regularly over the dos tool and do not know what the output means, spe...

01/17/2020

02:40 PM GROMACS Task #3076: Selectively activate MdModules during simulation instead of instantiating all of them
Selective activation of the modules is easier when MdModules don't have to be constructed with the notifications earl...

01/09/2020

03:18 PM GROMACS Task #3287 (New): Deprecate make_ndx, use select instead
We have two tools that perform very similar tasks, make_ndx and select.
gmx select is a superset of make_ndx in a...

01/08/2020

04:50 PM GROMACS Bug #3284 (New): gmx msd cannot output two xvg files as suggested by command line option
#request to fix msd xvg output behaviour
When using -mol and -o in gmx msd simulatneously, only the xvg files re...

12/20/2019

01:16 PM GROMACS Task #3260 (New): keep up to with mdspan reference implementation
To represent multidimensional data, we use mdspan that is proposed C++ extension p0009 (http://www.open-std.org/jtc1/...
01:03 PM GROMACS Task #2281: Represent data on regularly spaced N-dimensional grids.
Yes, though we would like to keep up to date with mdspan developments
I'll open a new task for this, so that this ...

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