GROMACS development

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...

05/23/2019

08:04 PM GROMACS Task #2943: Rename Integrator

re: mdp-option - how about simulation-algorithm?

05/16/2019

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__...

05/08/2019

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...

12/10/2018

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...

11/07/2018

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 I would still like to move to a newer version of the package (and...

10/30/2018

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?
Depends what...