GROMACS development

07/18/2019

11:04 AM GROMACS Bug #3039 (New): check-source fails with python 3.6 if locale is not set to en_US.UTF-8 or similar

Running the check-source target fails, due to failure of running the following command
@/usr/bin/python3 check-sou...

06/24/2019

02:41 PM GROMACS Wiki edit: June_24_2019 (#1)

05/08/2019

06:14 PM GROMACS Task #2945 (New): Give MdModules access to simulation resources (e.g. atom selection manager or communication infrastructure)

MdModules depend on resources that are not yet available when they are build.
The goal of this task is to build an...

04/29/2019

01:00 PM GROMACS Task #2938 (New): Decouple building the force providers from the force calculations

In the current design, the force provider intialization does not provide information and cr and mdatoms are only pass...

09:23 AM GROMACS Feature #1877 (Closed): Support reading 3d-grid data from cryo-electron microscopy tomography and X-ray crystallography

04/15/2019

03:59 PM GROMACS Bug #2925: BasicVector addition operator yields unexpected result when adding scalar

Roland Schulz wrote:
> I think the reason is:
> * BasicVector gets converted to RawArray which is really just Val...

04/12/2019

04:42 PM GROMACS Bug #2925 (New): BasicVector addition operator yields unexpected result when adding scalar

The following code compiles, but gives an unexpected garbage result
RVec x{1,2,3};
RVec y = x+2;
This ...

03/25/2019

01:59 PM GROMACS Wiki edit: Mar_25_2019 (#12)

01:57 PM GROMACS Wiki edit: Mar_25_2019 (#11)

01:57 PM GROMACS Wiki edit: Mar_25_2019 (#10)