- Registered on: 03/27/2017
- Last connection: 05/25/2019
- 12:21 AM GROMACS Revision d18aabe6: Remove dependence of mdoutf_write_to_trajectory_files on global top
- mdoutf_write_to_trajectory_files is currently taking the full global
topology object as input, but uses only the numb...
- 08:25 PM GROMACS Revision 66bf1a79: Rename Integrator class
- This renames the `Integrator` class to `Simulator`, which does not
actually represent integrators, but rather types o...
- 08:04 PM GROMACS Task #2943: Rename Integrator
- re: mdp-option - how about simulation-algorithm?
- 04:39 AM GROMACS Revision 29616660: Use Python 3
- This updates the Python scripts shipped with GROMACS to use Python 3.5+.
Most changes done are either due to `__cmp__...
- 08:40 AM GROMACS Task #2943: Rename Integrator
- (My favorite would probably be *SimulationRunner*, but this seems a bit close to the runner we already have one level...
- 08:39 AM GROMACS Task #2943 (New): Rename Integrator
- In the current code, the name _Integrator_ is used for the class of the object owning the family of functions running...
- 04:50 AM GROMACS Revision 1b1abdba: Failproof signal conversion
- When introducing the signal handlers, we decided to use scoped enums to
define the different simulation signals (chan...
- 05:21 PM GROMACS Bug #2417: Physical validation tests fail with default installation
- Which version did you observe the problem with? 2018.1? Any other?
- 04:25 PM GROMACS Bug #2417: Physical validation tests fail with default installation
- Yes, I can't reproduce it with release-2019 either. I would still like to move to a newer version of the package (and...
- 11:38 PM GROMACS Bug #2718: Several issues with Velocity Verlet and nstcalcenergy>1
- Mark Abraham wrote:
> @Pascal Are there ways to use the ensemble validation machinery on such cases?
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